(3R,3aS,5S,7S,8aR,9aR)-3,7-dihydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID: 71718821
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| Compound Synonyms | CHEMBL2332648 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aS,5S,7S,8aR,9aR)-3,7-dihydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQZGMELLQSHWQI-LDLTYYASSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.447 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.544 |
| Compound Name | (3R,3aS,5S,7S,8aR,9aR)-3,7-dihydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2346893999999997 |
| Inchi | InChI=1S/C15H22O4/c1-8-4-9(16)6-14(2)7-12-11(5-10(8)14)15(3,18)13(17)19-12/h5,8-9,11-12,16,18H,4,6-7H2,1-3H3/t8-,9-,11-,12+,14+,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@]3(C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients