2-Phenanthrenol, 4b,5,6,7,8,8a-hexahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS)-
PubChem CID: 484443
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| Compound Synonyms | 3625-02-3, CHEMBL450305, PGAVPWXNOKXKIU-FXAWDEMLSA-N, (4bS,8aS)-1-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthren-2-ol, (S)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a-hexahydro-phenanthren-2-ol, 2-Phenanthrenol,4b,5,6,7,8,8a-hexahydro-4b,8,8-trimethyl-1-(1-methylethyl)-,(4bs,8as)-, 2-Phenanthrenol, 4b,5,6,7,8,8a-hexahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C20H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGAVPWXNOKXKIU-FXAWDEMLSA-N |
| Fcsp3 | 0.6 |
| Logs | -6.013 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.89 |
| Compound Name | 2-Phenanthrenol, 4b,5,6,7,8,8a-hexahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 284.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.837675171428572 |
| Inchi | InChI=1S/C20H28O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h7-10,13,17,21H,6,11-12H2,1-5H3/t17-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Nootkatensis (Plant) Rel Props:Source_db:npass_chem_all