(3S,4S)-4-[3-(furan-3-yl)propanoyl]-3-(2-hydroxybutanoyl)-2,2,4-trimethylcyclohexan-1-one
PubChem CID: 162677210
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4800291 |
|---|---|
| Topological Polar Surface Area | 84.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4-[3-(furan-3-yl)propanoyl]-3-(2-hydroxybutanoyl)-2,2,4-trimethylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKFHRJAPZCRPRB-GUOVVMSNSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.304 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.825 |
| Compound Name | (3S,4S)-4-[3-(furan-3-yl)propanoyl]-3-(2-hydroxybutanoyl)-2,2,4-trimethylcyclohexan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9085218 |
| Inchi | InChI=1S/C20H28O5/c1-5-14(21)17(24)18-19(2,3)15(22)8-10-20(18,4)16(23)7-6-13-9-11-25-12-13/h9,11-12,14,18,21H,5-8,10H2,1-4H3/t14?,18-,20+/m0/s1 |
| Smiles | CCC(C(=O)[C@@H]1[C@@](CCC(=O)C1(C)C)(C)C(=O)CCC2=COC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients