(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid

HCID 440977

基本情報

標準SMILES: O=C(O)[C@@]1(O)C=CC=C[C@@H]1O
InChIKey: PUCYIVFXTPWJDD-CAHLUQPWSA-N
分子式: C7H8O4
平均分子量: 156.14 g/mol

概要

(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid is a cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of a (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is an enantiomer of a (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.

名称と識別子

優先名称: (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
IUPAC: (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

名称と別名

(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acidcis-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylic acidCHEBI:37888(1R,2S)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acidRefChem:68372cis-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylaterel-(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acidPUCYIVFXTPWJDD-CAHLUQPWSA-NC06321Q271173042,4-Cyclohexadiene-1-carboxylic acid, 1,6-dihydroxy-, (1R,6S)-rel-

データベース識別子

PubChem CID: 440977
ChEBI: CHEBI:37888
Nikkaji: J1.936.395C

物性

構造計算による物性

XLogP: 0.1
極性表面積: 77.8 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 231