(4aR,5R,8R,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID: 101690796
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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 | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5R,8R,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPIHWKGKQBZIAZ-GVUJHPQVSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.76 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.212 |
| Compound Name | (4aR,5R,8R,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.984501 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)15(17)6-5-10(3)12-8-14(16)11(4)7-13(12)15/h7,9-10,12-13,17H,5-6,8H2,1-4H3/t10-,12+,13+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]([C@@H]2[C@H]1CC(=O)C(=C2)C)(C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Source_db:cmaup_ingredients