(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid

HCID 152804

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Basic information

CAS: 25631-33-8
Standard SMILES: O=C(O)[C@H]1OC(Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KYVJLPHWVYWVPT-YEVASNGESA-N
Molecular formula: C12H9Cl5O7
Average molar mass: 442.5 g/mol
Monoisotopic mass: 439.879091

Names & identifiers

Preferred name: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid
IUPAC: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid

Names & synonyms

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acidDTXSID80948491Pentachlorophenyl hexopyranosiduronic acidPentachlorophenyl D-glucopyranosiduronic acidbeta-D-Glucopyranosiduronic acid, pentachlorophenyl

Database identifiers

CAS: 25631-33-8
PubChem CID: 152804
DTXSID: DTXSID80948491

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 116 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 455

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