(3R)-5'-Methoxyvestitol
PubChem CID: 5319496
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| Compound Synonyms | (3R)-5'-Methoxyvestitol, CHEMBL1087025, (3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | URROMFHEVDBJIW-NSHDSACASA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.258 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.062 |
| Compound Name | (3R)-5'-Methoxyvestitol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.753357563636364 |
| Inchi | InChI=1S/C17H18O5/c1-20-16-7-13(14(19)8-17(16)21-2)11-5-10-3-4-12(18)6-15(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3/t11-/m0/s1 |
| Smiles | COC1=C(C=C(C(=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all