4-O-Benzylsinapyl Alcohol
PubChem CID: 11833500
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| Compound Synonyms | 4-O-Benzylsinapyl Alcohol, CHEMBL464706, SCHEMBL6585779, SCHEMBL6585786, OMKDPMNXJSYYQA-RMKNXTFCSA-N, (e)-3-(4-benzyloxy-3,5-dimethoxyphenyl)-2-propen-1-ol |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMKDPMNXJSYYQA-RMKNXTFCSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.248 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.157 |
| Compound Name | 4-O-Benzylsinapyl Alcohol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4330311636363637 |
| Inchi | InChI=1S/C18H20O4/c1-20-16-11-15(9-6-10-19)12-17(21-2)18(16)22-13-14-7-4-3-5-8-14/h3-9,11-12,19H,10,13H2,1-2H3/b9-6+ |
| Smiles | COC1=CC(=CC(=C1OCC2=CC=CC=C2)OC)/C=C/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients