(4aS,5S,8aR,9aR)-3,5,8a-trimethyl-2,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-8-one
PubChem CID: 163034309
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,5S,8aR,9aR)-3,5,8a-trimethyl-2,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQEOEYITCFFMNV-GCVYGYKWSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.849 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.815 |
| Compound Name | (4aS,5S,8aR,9aR)-3,5,8a-trimethyl-2,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2127017999999996 |
| Inchi | InChI=1S/C15H22O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h9,12-13H,4-8H2,1-3H3/t9-,12-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CCC(=O)[C@]2([C@H]1CC3=C(CO[C@@H]3C2)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients