cis-alpha-Ambrinol
PubChem CID: 11593597
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| Compound Synonyms | cis- .alpha.-Ambrinol, GPVOTKFXWGURGP-WCQYABFASA-N |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,4aR)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPVOTKFXWGURGP-WCQYABFASA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.565 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.756 |
| Compound Name | cis-alpha-Ambrinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7898716 |
| Inchi | InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3/t11-,13+/m0/s1 |
| Smiles | C[C@]1(CC[C@H]2C(=CCCC2(C)C)C1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients