3-Furanmethanol, 2-(3,4-dimethoxyphenyl)tetrahydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-
PubChem CID: 155977
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| Compound Synonyms | 3-Furanmethanol, 2-(3,4-dimethoxyphenyl)tetrahydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)-, 73354-13-9, CHEMBL483422, DTXSID40223599, lariciresinol-4'-monomethyl ether |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVKJZDWKHOGKOG-CKJXQJPGSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.858 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.696 |
| Compound Name | 3-Furanmethanol, 2-(3,4-dimethoxyphenyl)tetrahydro-4-((4-hydroxy-3-methoxyphenyl)methyl)-, (2S,3R,4R)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.748273488888889 |
| Inchi | InChI=1S/C21H26O6/c1-24-18-7-5-14(10-20(18)26-3)21-16(11-22)15(12-27-21)8-13-4-6-17(23)19(9-13)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3/t15-,16-,21+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all