NP-MRD: Showing NP-Card for ({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate (NP0309420)

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Record Information

Version

1.0

Created at

2022-09-11 04:00:29 UTC

Updated at

2022-09-11 04:00:29 UTC

NP-MRD ID

NP0309420

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate

Description

({3-[4-(Acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate belongs to the class of organic compounds known as phenol esters. ({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate is found in Solidago decurrens. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group ({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516212D          

 26 26  0  0  0  0            999 V2000
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 14 17  1  0  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -7.3476    1.2776    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592    0.7311    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184   -0.0440    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843   -0.3661    2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.5999    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -1.3335    1.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -0.3235   -0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -0.8433   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -2.2519   -1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323   -2.7087   -2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -2.1762   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -1.3856   -1.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.8449   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8497   -1.0984    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -0.5674    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -0.8235    1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571   -1.0807    3.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8168    0.2634   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    0.8399    0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    2.0954    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    2.7451    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    2.6511    1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    0.5258   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3955    1.3447   -2.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.6773   -3.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.0226   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289    1.5738    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8264    0.6010    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0826    2.2064    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775    0.9713   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866    0.5267    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   -0.4707    3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162   -1.2753    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -0.4869   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.5859   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -2.2772   -3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -3.7954   -2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -2.4626   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -1.1416   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -1.7329    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -0.2351    3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.9599    3.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.2891    3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384    3.3167    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5867    3.4245    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    1.9668    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    2.4962   -3.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    0.7704   -4.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.9607   -3.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    0.2167   -3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
 13 26  2  0
 26 23  1  0
 23 24  1  0
 24 25  1  0
 23 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 15  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 14 40  1  0
 12 39  1  0
 11 38  1  0
 10 36  1  0
 10 37  1  0
  8 34  1  0
  8 35  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  2 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 50  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
M  END


  Mrv1533004171516212D          

 26 26  0  0  0  0            999 V2000
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 14 17  1  0  0  0  0
  5 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CCOCOC(=O)C(C)=CC)=CC(OC)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O7/c1-6-13(2)19(21)25-12-24-9-7-8-15-10-16(22-4)18(26-14(3)20)17(11-15)23-5/h6-8,10-11H,9,12H2,1-5H3

> <INCHI_KEY>
KFXQGQPYRLXSLU-UHFFFAOYSA-N

> <FORMULA>
C19H24O7

> <MOLECULAR_WEIGHT>
364.394

> <EXACT_MASS>
364.152203113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.30578270444855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.383792833666667

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.147436443315847

> <JCHEM_POLAR_SURFACE_AREA>
80.29000000000002

> <JCHEM_REFRACTIVITY>
96.93410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19    3   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₁₉H₂₄O₇

Average Mass

364.3940 Da

Monoisotopic Mass

364.15220 Da

IUPAC Name

({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate

Traditional Name

({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CCOCOC(=O)C(C)=CC)=CC(OC)=C1OC(C)=O

InChI Identifier

InChI=1S/C19H24O7/c1-6-13(2)19(21)25-12-24-9-7-8-15-10-16(22-4)18(26-14(3)20)17(11-15)23-5/h6-8,10-11H,9,12H2,1-5H3

InChI Key

KFXQGQPYRLXSLU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solidago decurrens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Dimethoxybenzene
M-dimethoxybenzene
Phenoxy compound
Methoxybenzene
Anisole
Styrene
Phenol ether
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Acetal
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.32	ALOGPS
logP	3.38	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	96.93 m³·mol⁻¹	ChemAxon
Polarizability	39.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate (NP0309420)

MOL for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)

3D MOL for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)

3D SDF for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)

3D-SDF for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)

PDB for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)

3D PDB for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)

SMILES for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)

INCHI for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)

Structure for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)

3D Structure for NP0309420 (({3-[4-(acetyloxy)-3,5-dimethoxyphenyl]prop-2-en-1-yl}oxy)methyl 2-methylbut-2-enoate)