| CAS Number | 1093625-96-7 |
| Catalog Number | AG008WQD(AGN-PC-0WH2NO) |
| Chemical Name | (2S,3R,6RS)-2-(3-Oxobutyl)-3-methyl-6-[(R)-2-propanal]cyclohexanoneMixture of Diastereomers |
| IUPAC Name | (2R)-2-[(3R,4S)-4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propanal |
| InChI | InChI=1S/C14H22O3/c1-9-4-6-13(10(2)8-15)14(17)12(9)7-5-11(3)16/h8-10,12-13H,4-7H2,1-3H3/t9-,10-,12+,13?/m0/s1 |
| InChI Key | RTBJZMMNKXQFDB-ISZRLUKLSA-N |
| Molecular Formula | C14H22O3 |
| Molecular Weight | 238.3227 |
| SMILES | C[C@@H]1[C@H](C(C(CC1)[C@H](C=O)C)=O)CCC(C)=O |
| Synonyms | (2S,3R,6RS)-2-(3-Oxobutyl)-3-methyl-6-[(R)-2-propanal]cyclohexanone,
Diketo aldehyde impurity of dihydroartemisinin,
1093625-96-7,
|
| Complexity | 309 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.157g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.327g/mol |
| Monoisotopic Mass | 238.157g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 51.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number