(3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID: 46930145
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| Compound Synonyms | CHEMBL2332644 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYAJBOVYQHMITJ-PRHQYYMVSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.175 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.252 |
| Compound Name | (3R,3aS,5S,8aR,9aR)-3-hydroxy-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 | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0993956000000003 |
| Inchi | InChI=1S/C15H22O3/c1-9-5-4-6-14(2)8-12-11(7-10(9)14)15(3,17)13(16)18-12/h7,9,11-12,17H,4-6,8H2,1-3H3/t9-,11-,12+,14+,15+/m0/s1 |
| Smiles | C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@]3(C)O)C |
| 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