(4aR,5R,8aR)-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-8-one
PubChem CID: 162889714
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 30.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,5R,8aR)-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHEQQQWHNMVBFL-IFUGULHKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.086 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.166 |
| Compound Name | (4aR,5R,8aR)-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3691496588235292 |
| Inchi | InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3/t10-,12+,15-/m1/s1 |
| Smiles | C[C@@H]1CCC(=O)[C@H]2[C@@]1(CC3=C(C2)OC=C3C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Scaber (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients