NP-MRD: Showing NP-Card for 6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole (NP0266760)

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Record Information

Version

2.0

Created at

2022-09-08 11:19:20 UTC

Updated at

2022-09-08 11:19:21 UTC

NP-MRD ID

NP0266760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole

Description

6-{2-[3,5-Dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 6-{2-[3,5-Dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505312D          

 28 30  0  0  0  0            999 V2000
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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  2  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
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 15  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -5.2170   -1.5885   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300   -0.5111   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606    0.6966   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741    0.8956    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.8800    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.9092   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    2.9052   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    3.9521   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    1.9025   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    0.9299    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.9005    0.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1897    0.9453    1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.4069   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -0.5898   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -1.2082    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -1.3613    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -1.9822    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -2.4669    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -0.8953   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -0.2751   -1.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -0.1304   -1.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509    0.0761   -2.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211    0.0670   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260   -0.9144   -0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -0.0823    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -0.1022    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -1.1258    1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -2.1762    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534   -2.4086   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959   -1.8494   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517   -0.4757   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310    1.5542   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9117    0.8908   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    4.3643   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    3.5991   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    4.7609   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    2.6941   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    1.7580   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -0.0350    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    1.2967    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    1.6738    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -0.3429   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -1.2529   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.5898    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -3.0733    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -3.1091    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -1.6487    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147    0.3712   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550    1.0336   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397   -0.1778   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.8586    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -3.0490    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -2.5664    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -1.8025    3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 19  2  0
 19 24  1  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 21 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  1  0
 10  9  2  0
  9  6  1  0
  6  7  1  0
  7  8  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  5 26  1  0
 26 27  1  0
 27 28  1  0
 26 25  2  0
 14 15  2  0
 15 16  1  0
 20 19  1  0
 25 10  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 23 49  1  0
 23 50  1  0
 21 48  1  0
 13 42  1  0
 13 43  1  0
 11 38  1  6
 12 39  1  0
 12 40  1  0
 12 41  1  0
  9 37  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  3 32  1  0
  3 33  1  0
  2 31  1  0
  1 29  1  0
  1 30  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 25 51  1  0
 15 44  1  0
M  END


  Mrv1533004201505312D          

 28 30  0  0  0  0            999 V2000
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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  2  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
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 15  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OCOC2=CC(CC(C)C2=CC(OC)=C(OCC=C)C(OC)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-6-7-26-21-18(24-4)11-16(12-19(21)25-5)14(2)8-15-9-17(23-3)22-20(10-15)27-13-28-22/h6,9-12,14H,1,7-8,13H2,2-5H3

> <INCHI_KEY>
PSHTYLFDZHEUIM-UHFFFAOYSA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.444

> <EXACT_MASS>
386.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.96163547844095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.520425832666667

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192027372550519

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
105.72720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.926   5.923   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.259  10.543   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.926   9.003   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.926  10.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.260  11.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.260  12.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₆

Average Mass

386.4440 Da

Monoisotopic Mass

386.17294 Da

IUPAC Name

6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole

Traditional Name

6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2H-1,3-benzodioxole

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=CC(CC(C)C2=CC(OC)=C(OCC=C)C(OC)=C2)=C1

InChI Identifier

InChI=1S/C22H26O6/c1-6-7-26-21-18(24-4)11-16(12-19(21)25-5)14(2)8-15-9-17(23-3)22-20(10-15)27-13-28-22/h6,9-12,14H,1,7-8,13H2,2-5H3

InChI Key

PSHTYLFDZHEUIM-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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Dimethoxybenzene
M-dimethoxybenzene
Benzodioxole
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Acetal
Organoheterocyclic compound
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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	4.64	ALOGPS
logP	4.52	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.73 m³·mol⁻¹	ChemAxon
Polarizability	40.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

15126370

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole (NP0266760)

MOL for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)

3D MOL for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)

3D SDF for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)

3D-SDF for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)

PDB for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)

3D PDB for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)

SMILES for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)

INCHI for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)

Structure for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)

3D Structure for NP0266760 (6-{2-[3,5-dimethoxy-4-(prop-2-en-1-yloxy)phenyl]propyl}-4-methoxy-2h-1,3-benzodioxole)