Cassipourol
PubChem CID: 11500301
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| Compound Synonyms | Cassipourol, (E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-en-1-ol, (E)-3,7-dimethyl-9-((1S,6S)-2,2,6-trimethylcyclohexyl)non-2-en-1-ol, CHEMBL482226, 877431-36-2 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-en-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C20H38O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDNYCQANCWSNDB-MBNCDAFSSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.909 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.341 |
| Compound Name | Cassipourol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.292 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.292 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 294.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.8882426 |
| Inchi | InChI=1S/C20H38O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h13,16,18-19,21H,6-12,14-15H2,1-5H3/b17-13+/t16?,18-,19-/m0/s1 |
| Smiles | C[C@H]1CCCC([C@H]1CCC(C)CCC/C(=C/CO)/C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all