3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diol
PubChem CID: 24148525
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diol, 3-methoxy-5-((E)-2-phenylethenyl)benzene-1,2-diol, MEGxp0_000532, SCHEMBL3645729, ACon1_000674, DTXSID501341856, NCGC00169470-01 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Description | 4-vinylsyringol is a member of the class of compounds known as stilbenes. Stilbenes 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. 4-vinylsyringol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-vinylsyringol can be found in rape, which makes 4-vinylsyringol a potential biomarker for the consumption of this food product. 4-vinylsyringol is a phenolic compound found in crude canola oil. It is produced by decarboxylation of sinapic acid during canola seed roasting . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | True |
| Molecular Formula | C15H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBBHYMRWGHBXLS-BQYQJAHWSA-N |
| Fcsp3 | 0.0666666666666666 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,6-Dimethoxy-4-vinylphenol, 4-hydroxy-3,5-dimethoxystyrene, 4-Vinyl-2,6-dimethoxyphenol, 4-Vinyl-2,6-dimethoxyphenol (4-vinylsyringol), Canolol, Phenol, 4-ethenyl, 2,6-dimethoxy |
| Compound Name | 3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8109321333333335 |
| Inchi | InChI=1S/C15H14O3/c1-18-14-10-12(9-13(16)15(14)17)8-7-11-5-3-2-4-6-11/h2-10,16-17H,1H3/b8-7+ |
| Smiles | COC1=CC(=CC(=C1O)O)/C=C/C2=CC=CC=C2 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:cmaup_ingredients