(3S,3aS,5aR,9S,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID: 162934583
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,5aR,9S,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVVPNUMNEHBXGD-XISXQVBMSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.69 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.919 |
| Compound Name | (3S,3aS,5aR,9S,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2315948 |
| Inchi | InChI=1S/C15H24O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h9-12,17H,4-8H2,1-3H3/t9-,10-,11-,12+,14+,15-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3(CCC[C@]([C@@H]3[C@H]2OC1=O)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polytrichum Commune (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strophanthus Thollonii (Plant) Rel Props:Source_db:cmaup_ingredients