(4bS,7S,8aR)-4b,7,8,8-tetramethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
PubChem CID: 162853467
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,7S,8aR)-4b,7,8,8-tetramethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C21H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKCPEUHGNUEUIZ-UQIDSAAFSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -6.208 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.244 |
| Compound Name | (4bS,7S,8aR)-4b,7,8,8-tetramethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 298.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.078832181818182 |
| Inchi | InChI=1S/C21H30O/c1-13(2)16-11-15-7-8-19-20(4,5)14(3)9-10-21(19,6)17(15)12-18(16)22/h7-8,11-14,19,22H,9-10H2,1-6H3/t14-,19+,21+/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@@H](C1(C)C)C=CC3=CC(=C(C=C32)O)C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients