| CAS Number | 16690-38-3 |
| Catalog Number | AG00ATES(AGN-PC-0Q8ZI0) |
| Chemical Name | L-Ascorbyl Octanoate |
| IUPAC Name | [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octanoate |
| InChI | InChI=1S/C14H22O7/c1-2-3-4-5-6-7-10(16)20-8-9(15)13-11(17)12(18)14(19)21-13/h9,13,15,17-18H,2-8H2,1H3/t9-,13+/m0/s1 |
| InChI Key | RHMYJAOMXLDBDV-TVQRCGJNSA-N |
| MDL Number | MFCD10565947 |
| Molecular Formula | C14H22O7 |
| Molecular Weight | 302.3203 |
| SMILES | CCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O |
| Synonyms | 6-O-Octanoyl-L-ascorbic acid,
L-Ascorbyl octanoate,
SCHEMBL1762372,
ZINC101068223,
16690-38-3,
Octanoic acid (S)-2-[(R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl ester,
Octanoic acid (S)-2-((R)-3,4-dihydroxy-5-oxo-2,5-dihydro-furan-2-yl)-2-hydroxy-ethyl ester,
CHEMBL218931,
CID11959826,
[2-(4,5-dihydroxy-3-oxo-2-furyl)-2-hydroxy-ethyl] Octanoate,
(2S)-2-[(2R)-3,4-Dihydroxy-5-oxo-2,5-dihydro-2-furanyl]-2-hy,
|
| Complexity | 402 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 302.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 302.323g/mol |
| Monoisotopic Mass | 302.137g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number