NP-MRD: Showing NP-Card for 5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate (NP0330454)

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Record Information

Version

1.0

Created at

2022-09-12 15:49:29 UTC

Updated at

2022-09-12 15:49:29 UTC

NP-MRD ID

NP0330454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate

Description

5-Acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. 5-Acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513552D          

 25 26  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    4.1359    2.3916   -2.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.5881   -2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    1.2662   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    1.7230   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.4788   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    0.2113    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.0141   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.7420    0.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9571   -0.0628    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    1.2625    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    1.6240    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    3.0233    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    4.1312    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260    3.3220    1.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    0.6199    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    1.0365    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320    0.0301    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2439   -0.6926    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -1.0484    0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -2.2920    0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -2.0534   -0.3901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8944   -3.1786   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -4.4850   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -3.2851    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -2.9253   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.9127   -3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334    3.1448   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    1.7536   -3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.2666   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    2.8523   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    1.4269   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    1.4048    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -0.8606    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    1.9932    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    3.8279    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    4.5200   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    4.9809    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.7598    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8795    0.4662    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -0.4636    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -1.4524    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -1.9720   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -4.3544   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -4.7407   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -5.3172    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -4.3123    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -3.1855    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -2.5872    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.5016   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 18  2  0
 18 19  1  0
 19  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  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
  8 21  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 11 15  1  0
 20 19  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
  8 33  1  1
  4 30  1  0
  4 31  1  0
  4 32  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 21 42  1  6
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv1533004251513552D          

 25 26  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    5.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1C(C)=O)C(OC(=O)C(C)=CC)C(O2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-7-10(2)18(21)25-16-13-8-12(11(3)20)14(23-6)9-15(13)24-17(16)19(4,5)22/h7-9,16-17,22H,1-6H3

> <INCHI_KEY>
VQAQKFCCZBQUKJ-UHFFFAOYSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.42417317035827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.6161971483333324

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.757664356631999

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.198710997918482

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1437553442990005

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
92.75359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.793   6.378   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.841   9.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.365  10.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.696   8.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.253   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.713   4.383   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.713   1.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16    8    5   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    3   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    7   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

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Synonyms

Value	Source
5-Acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₁₉H₂₄O₆

Average Mass

348.3950 Da

Monoisotopic Mass

348.15729 Da

IUPAC Name

5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate

Traditional Name

5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1C(C)=O)C(OC(=O)C(C)=CC)C(O2)C(C)(C)O

InChI Identifier

InChI=1S/C19H24O6/c1-7-10(2)18(21)25-16-13-8-12(11(3)20)14(23-6)9-15(13)24-17(16)19(4,5)22/h7-9,16-17,22H,1-6H3

InChI Key

VQAQKFCCZBQUKJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Acetophenones

Direct Parent

Acetophenones

Alternative Parents

Substituents

Acetophenone
Coumaran
Anisole
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.76	ALOGPS
logP	2.62	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.75 m³·mol⁻¹	ChemAxon
Polarizability	37.42 Å³	ChemAxon
Number of Rings	2	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

78412636

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate (NP0330454)

MOL for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)

3D MOL for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)

3D SDF for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)

3D-SDF for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)

PDB for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)

3D PDB for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)

SMILES for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)

INCHI for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)

Structure for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)

3D Structure for NP0330454 (5-acetyl-2-(2-hydroxypropan-2-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate)