[(1R,3R)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,2-dimethyl-4-methylidene-5-oxocyclohexyl] acetate
PubChem CID: 163086567
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,3R)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,2-dimethyl-4-methylidene-5-oxocyclohexyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRZLPCRBQQALBI-YSVLISHTSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.365 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.138 |
| Compound Name | [(1R,3R)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,2-dimethyl-4-methylidene-5-oxocyclohexyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8064242000000004 |
| Inchi | InChI=1S/C17H26O4/c1-7-17(6,20)9-8-13-11(2)14(19)10-15(16(13,4)5)21-12(3)18/h7,13,15,20H,1-2,8-10H2,3-6H3/t13-,15+,17+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CC(=O)C(=C)[C@@H](C1(C)C)CC[C@@](C)(C=C)O |
| 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