2-[(1R,3aR,4E,6S,9E,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol
PubChem CID: 163185163
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(1R,3aR,4E,6S,9E,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C20H34O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPKKEAURYKNYJG-KBOGCDMKSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.034 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.64 |
| Compound Name | 2-[(1R,3aR,4E,6S,9E,12aS)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.071544199999999 |
| Inchi | InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,13,16-18,21H,6,8-10,12,14H2,1-5H3/b13-11+,15-7+/t16-,17+,18-,20-/m0/s1 |
| Smiles | C[C@H]\1CC/C=C(/CC[C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)O)\C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetracentron Sinense (Plant) Rel Props:Source_db:cmaup_ingredients