(3aS,5aR,7S,9aS,9bS)-7-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID: 10264229
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 | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5aR,7S,9aS,9bS)-7-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNJFLVMDOAOTGH-IAGXKZSMSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.436 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.946 |
| Compound Name | (3aS,5aR,7S,9aS,9bS)-7-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1433947999999994 |
| Inchi | InChI=1S/C15H24O3/c1-14(2)11-5-4-9-10(8-18-13(9)17)15(11,3)7-6-12(14)16/h9-12,16H,4-8H2,1-3H3/t9-,10-,11-,12-,15+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@H]3[C@@H]2COC3=O)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Source_db:cmaup_ingredients