(4S,4aR,8aS)-4,7-dimethyl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
PubChem CID: 162983449
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,4aR,8aS)-4,7-dimethyl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C12H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAZCELYLVPKJIP-OVYXKVPISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.181 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.291 |
| Compound Name | (4S,4aR,8aS)-4,7-dimethyl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7942995999999996 |
| Inchi | InChI=1S/C12H16O2/c1-7-4-10(13)5-9-3-8(2)12(14)6-11(7)9/h3,7,9,11H,4-6H2,1-2H3/t7-,9-,11+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C[C@H]2[C@@H]1CC(=O)C(=C2)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients