(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid

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Basic information

CAS: 161578-47-8
Standard SMILES: O=C(O)C1=C[C@H](O)[C@@](O)(C(=O)O)C=C1
InChIKey: UKFMEOHAOCKDOL-YLWLKBPMSA-N
Molecular formula: C8H8O6
Average molar mass: 200.14 g/mol
Monoisotopic mass: 200.03208797

Overview

(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid is a cyclohexadienedicarboxylic acid. It is a conjugate acid of a (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate.

Names & identifiers

Preferred name: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
IUPAC: (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid

Names & synonyms

(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid161578-47-8C06318SCHEMBL638100CHEBI:15564DTXSID00331548Q27098105

Database identifiers

CAS: 161578-47-8
PubChem CID: 440974
DTXSID: DTXSID00331548
ChEBI: CHEBI:15564
Nikkaji: J2.374.430I

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 115 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 342

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Compound notes

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