[(1S,5R)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,6,6-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID: 162964211
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,5R)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,6,6-trimethylcyclohex-3-en-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C17H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KRUDQFXXCLCCAC-HLLBOEOZSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.13 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.413 |
| Compound Name | [(1S,5R)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,6,6-trimethylcyclohex-3-en-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1544296 |
| Inchi | InChI=1S/C17H28O3/c1-7-17(6,19)11-10-14-12(2)8-9-15(16(14,4)5)20-13(3)18/h7-8,14-15,19H,1,9-11H2,2-6H3/t14-,15+,17-/m1/s1 |
| Smiles | CC1=CC[C@@H](C([C@@H]1CC[C@@](C)(C=C)O)(C)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Source_db:cmaup_ingredients