(2S,3S,4S,5R,6S)-6-(2-(4-Chlorophenyl)-3-methylbutanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

HCID 190024

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Basic information

CAS: 72041-51-1
Standard SMILES: CC(C)C(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(Cl)cc1
InChIKey: YEFYPLJIFSQYGY-DDGFWXRSSA-N
Molecular formula: C17H21ClO8
Average molar mass: 388.8 g/mol
Monoisotopic mass: 388.0924953

Names & identifiers

Preferred name: (2S,3S,4S,5R,6S)-6-(2-(4-Chlorophenyl)-3-methylbutanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC: (2S,3S,4S,5R,6S)-6-[2-(4-chlorophenyl)-3-methylbutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Names & synonyms

72041-51-1(2S,3S,4S,5R,6S)-6-(2-(4-Chlorophenyl)-3-methylbutanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acidDTXSID209927311-O-[2-(4-Chlorophenyl)-3-methylbutanoyl]hexopyranuronic acid1-O-[2-(4-chlorophenyl)-3-methylbutanoyl]-beta-D-glucopyranuronic acid

Database identifiers

CAS: 72041-51-1
PubChem CID: 190024
DTXSID: DTXSID20992731

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 134 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 26
Formal charge: 0
Complexity: 505

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