(6RS,10SR)-6,10-dimethylbicyclo(4.4.0)dec-1-en-3-one
PubChem CID: 54001224
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| Compound Synonyms | (6RS,10SR)-6,10-dimethylbicyclo[4.4.0]dec-1-en-3-one, (6RS,10SR)-6,10-dimethylbicyclo(4.4.0)dec-1-en-3-one, SCHEMBL11671623, CHEBI:221967, (4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-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 | 264.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C12H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLTKQWRPJDRMTL-JOYOIKCWSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.6 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.542 |
| Compound Name | (6RS,10SR)-6,10-dimethylbicyclo(4.4.0)dec-1-en-3-one |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.690405 |
| Inchi | InChI=1S/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3/t9-,12+/m0/s1 |
| Smiles | C[C@H]1CCC[C@]2(C1=CC(=O)CC2)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all