NP-MRD: Showing NP-Card for methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate (NP0332485)

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Record Information

Version

1.0

Created at

2024-02-13 00:19:47 UTC

Updated at

2024-04-19 10:09:18 UTC

NP-MRD ID

NP0332485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02132400192D          

 30 31  0  0  1  0            999 V2000
   -1.9592   -3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -3.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -4.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2448   -4.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -6.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -8.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -9.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -9.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -9.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390  -10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -9.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818  -10.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996  -11.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872  -11.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569  -11.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068  -11.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722  -10.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -7.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  6  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 30  1  0  0  0  0
M  END


  Mrv2104 02132400192D          

 30 31  0  0  1  0            999 V2000
   -1.9592   -3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -3.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -4.7570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2448   -4.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -5.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -6.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -7.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -7.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -8.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -9.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -9.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -9.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390  -10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515  -10.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337   -9.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818  -10.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996  -11.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872  -11.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569  -11.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068  -11.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722  -10.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -7.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  6  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC[C@@](C)(CC\C=C(/C)CCC2=C(C)CCCC2(C)C)OO1)[C@H](C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h10,20,22H,8-9,11-17H2,1-7H3/b18-10+/t20-,22-,25+/m0/s1

> <INCHI_KEY>
KGRANTXTMXDAIF-VYKXQCJSSA-N

> <FORMULA>
C25H42O4

> <MOLECULAR_WEIGHT>
406.607

> <EXACT_MASS>
406.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.818470513057136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[(3S,6R)-6-methyl-6-[(3E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl]-1,2-dioxan-3-yl]propanoate

> <JCHEM_LOGP>
6.528532835333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.836330158787354

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
118.7233

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-[(3S,6R)-6-methyl-6-[(3E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl]-1,2-dioxan-3-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-24         0                                  
HETATM    1  O   UNK     0      -3.657  -7.340   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.324  -6.570   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.324  -5.030   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.990  -7.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.344  -6.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.990  -8.880   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0      -2.324  -8.110   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       0.344  -9.650   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.344 -11.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.990 -11.960   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -13.139   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.527 -14.587   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.463 -15.766   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.064 -17.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.580 -17.481   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.926 -18.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.443 -18.126   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.433 -19.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.949 -19.038   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.476 -17.591   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.939 -20.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.413 -21.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.896 -21.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.906 -20.753   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.693 -21.701   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.442 -20.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.980 -13.139   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.324 -11.190   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.324  -9.650   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   30                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28   29                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   11                                                            
CONECT   29   11   30                                                       
CONECT   30   29    7                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₂O₄

Average Mass

406.6070 Da

Monoisotopic Mass

406.30831 Da

IUPAC Name

methyl (2S)-2-[(3S,6R)-6-methyl-6-[(3E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl]-1,2-dioxan-3-yl]propanoate

Traditional Name

methyl (2S)-2-[(3S,6R)-6-methyl-6-[(3E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl]-1,2-dioxan-3-yl]propanoate

CAS Registry Number

Not Available

SMILES

[H][C@]1(CC[C@@](C)(CC\C=C(/C)CCC2=C(C)CCCC2(C)C)OO1)[C@H](C)C(=O)OC

InChI Identifier

InChI=1S/C25H42O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h10,20,22H,8-9,11-17H2,1-7H3/b18-10+/t20-,22-,25+/m0/s1

InChI Key

KGRANTXTMXDAIF-VYKXQCJSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yjlee@kiost.ac.kr	Not Available	Not Available	2024-02-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.31470692 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	6.53	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.72 m³·mol⁻¹	ChemAxon
Polarizability	48.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate (NP0332485)

MOL for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)

3D MOL for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)

3D SDF for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)

3D-SDF for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)

PDB for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)

3D PDB for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)

SMILES for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)

INCHI for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)

Structure for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)

3D Structure for NP0332485 (methyl (S)-2-((3S,6R)-6-methyl-6-((E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hex-3-en-1-yl)-1,2-dioxan-3-yl)propanoate)