NP-MRD: Showing NP-Card for (4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one (NP0227211)

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Record Information

Version

2.0

Created at

2022-09-06 06:28:08 UTC

Updated at

2022-09-06 06:28:08 UTC

NP-MRD ID

NP0227211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one

Description

(4E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1S,6S,7R)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]Nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on (4E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1S,6S,7R)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]Nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062208282D          

 36 38  0  0  1  0            999 V2000
    4.6005    0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    1.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4598    2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -0.5834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1921   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3689    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    2.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    5.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    3.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -0.0000    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
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
  3 36  1  0  0  0  0
M  END


  Mrv1652309062208282D          

 36 38  0  0  1  0            999 V2000
    4.6005    0.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    1.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4598    2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -0.5834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1921   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3689    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    2.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    2.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991    4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    5.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368    3.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   -1.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -1.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -0.0000    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
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
  3 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(OC)C(C\C=C(/C)CC(=O)C[C@@]2(C)C[C@@H]3C(OC)=CC(OC)=C[C@]2(C)C3(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O5/c1-20(11-12-22-15-24(33-7)14-21(2)28(22)36-10)13-23(32)17-30(5)19-26-27(35-9)16-25(34-8)18-31(30,6)29(26,3)4/h11,14-16,18,26H,12-13,17,19H2,1-10H3/b20-11+/t26-,30+,31-/m1/s1

> <INCHI_KEY>
JYWWWDZLUBBYIE-HRALMMETSA-N

> <FORMULA>
C31H44O5

> <MOLECULAR_WEIGHT>
496.688

> <EXACT_MASS>
496.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.358674089105456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1S,6S,7R)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one

> <JCHEM_LOGP>
5.4801531453333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.675953244110875

> <JCHEM_PKA_STRONGEST_BASIC>
-4.194676217585115

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
149.33029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1S,6S,7R)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.588   1.192   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.366   2.129   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.943   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.854   2.629   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.314   2.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.725   4.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.779   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.045   1.646   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.045  -0.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.314  -1.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.225  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.225   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.689   1.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.210   2.698   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.301   2.397   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.796   0.939   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.316   3.555   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.826   3.255   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.321   1.797   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.842   4.413   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.352   4.112   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.368   5.270   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.878   4.970   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.893   6.127   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.404   5.827   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.899   4.369   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.398   7.586   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.888   7.886   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.393   9.344   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.873   6.728   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.362   7.029   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.347   5.871   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.854  -1.089   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.444  -2.512   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.970  -2.713   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.943  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   10   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33    3                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₅

Average Mass

496.6880 Da

Monoisotopic Mass

496.31887 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(OC)C(C\C=C(/C)CC(=O)C[C@@]2(C)C[C@@H]3C(OC)=CC(OC)=C[C@]2(C)C3(C)C)=C1

InChI Identifier

InChI=1S/C31H44O5/c1-20(11-12-22-15-24(33-7)14-21(2)28(22)36-10)13-23(32)17-30(5)19-26-27(35-9)16-25(34-8)18-31(30,6)29(26,3)4/h11,14-16,18,26H,12-13,17,19H2,1-10H3/b20-11+/t26-,30+,31-/m1/s1

InChI Key

JYWWWDZLUBBYIE-HRALMMETSA-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 dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

P-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Phenol ether
Anisole
Toluene
Alkyl aryl ether
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

163193233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one (NP0227211)

MOL for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)

3D MOL for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)

3D SDF for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)

3D-SDF for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)

PDB for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)

3D PDB for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)

SMILES for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)

INCHI for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)

Structure for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)

3D Structure for NP0227211 ((4e)-6-(2,5-dimethoxy-3-methylphenyl)-1-[(1s,6s,7r)-2,4-dimethoxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl]-4-methylhex-4-en-2-one)