(2S,4S,4aR)-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol
PubChem CID: 23426772
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4S,4aR)-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYNBPBFJIFSMEA-TUKIKUTGSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.555 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.328 |
| Compound Name | (2S,4S,4aR)-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8127071999999997 |
| Inchi | InChI=1S/C15H24O/c1-10-5-6-13-12(3)14(16)9-11(2)15(13,4)8-7-10/h7,11,14,16H,5-6,8-9H2,1-4H3/t11-,14-,15+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C(=C2[C@@]1(CC=C(CC2)C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients