beta-D-Glucopyranosiduronic acid, 4-formyl-2-methylphenyl
(2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Vanillin glucuronide|beta-D-Glucopyranosiduronic acid, 4-formyl-2-methylphenyl|4-Formyl-2-methoxyphenyl hexopyranosiduronic acid|(2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxy-phenoxy)-3,4,5-trihydroxy-oxane-2-carboxylic Acid|4-Formyl-2-methoxyphenyl beta-D-glucopyranosiduronic acid|(2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
| Molecular Formula | C14H16O9 |
|---|---|
| Molecular Weight | 328.07944 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 143.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 328.07944 |
| Monoisotopic Mass | 328.07944 |
| Heavy Atoms | 23 |
| Complexity | 428.0 |
Chemical Identifiers
| CAS Number | 96107-45-8 |
|---|---|
| SMILES | COC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O |
| InChIKey | FHLOUKKMIKQAHL-BYNIDDHOSA-N |
Product Overview
beta-D-Glucopyranosiduronic acid, 4-formyl-2-methylphenyl (CAS 96107-45-8), with molecular formula C14H16O9 and molecular weight 328.07944 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-(4-formyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
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