(3R,4S)-3-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-2H-chromen-4-ol
PubChem CID: 72701895
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| Compound Synonyms | CHEMBL2431346 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R,4S)-3-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-2H-chromen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSAAZASKZGNSDL-SUMWQHHRSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.23 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.553 |
| Compound Name | (3R,4S)-3-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-2H-chromen-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.274557563636364 |
| Inchi | InChI=1S/C17H18O5/c1-20-15-7-12-14(8-16(15)21-2)22-9-13(17(12)19)10-3-5-11(18)6-4-10/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@H]([C@@H](CO2)C3=CC=C(C=C3)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all