(4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID: 11148221
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C12H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHOKXDBQIFVQBR-QJPTWQEYSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -1.873 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.018 |
| Compound Name | (4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| 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 | -1.7690995999999997 |
| Inchi | InChI=1S/C12H16O2/c1-8-3-4-11(14)12(2)6-5-9(13)7-10(8)12/h5-6,10-11,14H,1,3-4,7H2,2H3/t10-,11+,12+/m0/s1 |
| Smiles | C[C@@]12C=CC(=O)C[C@H]1C(=C)CC[C@H]2O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ranunculus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ruta Montana (Plant) Rel Props:Source_db:cmaup_ingredients