4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one
PubChem CID: 162661682
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| Compound Synonyms | CHEMBL4764399 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | REEYGHJYEKCPKG-HNPWUYFLSA-N |
| Fcsp3 | 0.75 |
| Logs | -6.852 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.786 |
| Compound Name | 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.340021 |
| Inchi | InChI=1S/C20H30O5/c1-5-14(21)16(23)17-19(2,3)10-6-11-20(17,4)15(22)8-7-13-9-12-25-18(13)24/h9,14,17,21H,5-8,10-12H2,1-4H3/t14?,17-,20+/m0/s1 |
| Smiles | CCC(C(=O)[C@@H]1[C@@](CCCC1(C)C)(C)C(=O)CCC2=CCOC2=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients