(4aR,10aR)-4a,5-dihydroxy-4-methoxy-1,9,10,10a-tetrahydrophenanthren-2-one
PubChem CID: 132525209
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| Compound Synonyms | CHEMBL3955328 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,10aR)-4a,5-dihydroxy-4-methoxy-1,9,10,10a-tetrahydrophenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTOXLMUTKJFNBO-BMIGLBTASA-N |
| Fcsp3 | 0.4 |
| Logs | -3.495 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.697 |
| Compound Name | (4aR,10aR)-4a,5-dihydroxy-4-methoxy-1,9,10,10a-tetrahydrophenanthren-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1821760105263155 |
| Inchi | InChI=1S/C15H16O4/c1-19-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10,13)18/h2-4,8,10,17-18H,5-7H2,1H3/t10-,15+/m1/s1 |
| Smiles | COC1=CC(=O)C[C@@H]2[C@]1(C3=C(CC2)C=CC=C3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients