(4aS,7R)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID: 57402130
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| Compound Synonyms | CHEMBL1949805 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,7R)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCAGALHLORFJSI-IFVPNFOKSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.744 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.083 |
| Compound Name | (4aS,7R)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0474947999999995 |
| Inchi | InChI=1S/C15H24O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h11,16,18H,4-9H2,1-3H3/t11-,14+,15?/m1/s1 |
| Smiles | CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(C)(CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all