[(1R)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,2,4-trimethyl-5-oxocyclohex-3-en-1-yl] acetate
PubChem CID: 162960480
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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 | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,2,4-trimethyl-5-oxocyclohex-3-en-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHZNVUJWWSMQHR-NVXWUHKLSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.404 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.804 |
| Compound Name | [(1R)-3-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,2,4-trimethyl-5-oxocyclohex-3-en-1-yl] 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5859242 |
| 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/h7,15,20H,1,8-10H2,2-6H3/t15-,17-/m1/s1 |
| Smiles | CC1=C(C([C@@H](CC1=O)OC(=O)C)(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