(4S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1-propan-2-ylidene-3,4,4a,5,6,8a-hexahydronaphthalen-2-one
PubChem CID: 163191273
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1-propan-2-ylidene-3,4,4a,5,6,8a-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWTGCBCZHGUOFW-WKSBVSIWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.852 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.543 |
| Compound Name | (4S,4aR,6R,8aS)-6-hydroxy-4,7-dimethyl-1-propan-2-ylidene-3,4,4a,5,6,8a-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7608018 |
| Inchi | InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-13,16H,6-7H2,1-4H3/t9-,11+,12+,13+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C(=C(C)C)[C@H]2[C@@H]1C[C@H](C(=C2)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients