(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID: 11322384
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| Compound Synonyms | CHEMBL4076659 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGRPWWDOSQIIIF-FJJYHAOUSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.69 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.857 |
| Compound Name | (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8584002 |
| Inchi | InChI=1S/C15H26O2/c1-10-5-8-13(16)12-7-6-11(14(2,3)17)9-15(10,12)4/h10-12,17H,5-9H2,1-4H3/t10-,11-,12+,15+/m1/s1 |
| Smiles | C[C@@H]1CCC(=O)[C@H]2[C@]1(C[C@@H](CC2)C(C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients