2H-Benzocyclohepten-2-one, 3,4,4a,5,6,7,8,9-octahydro-4a-methyl-, (S)-
PubChem CID: 10678901
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| Compound Synonyms | FIRYVNFRBPOEGB-LBPRGKRZSA-N, 2H-Benzocyclohepten-2-one, 3,4,4a,5,6,7,8,9-octahydro-4a-methyl-, (S)-, 4a-Methyl-3,4,4a,5,6,7,8,9-octahydro-2H-benzo[a]cyclohepten-2-one # |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aS)-4a-methyl-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C12H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIRYVNFRBPOEGB-LBPRGKRZSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.015 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.461 |
| Compound Name | 2H-Benzocyclohepten-2-one, 3,4,4a,5,6,7,8,9-octahydro-4a-methyl-, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.822705 |
| Inchi | InChI=1S/C12H18O/c1-12-7-4-2-3-5-10(12)9-11(13)6-8-12/h9H,2-8H2,1H3/t12-/m0/s1 |
| Smiles | C[C@@]12CCCCCC1=CC(=O)CC2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients