(1S,2S,3R)-1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase编号: 129022
• 分子式: C20H22O10
• 平均质量: 422.38268
• 单一同位素质量: 422.1212969
• SMILES: O=C(O)[C@]1(O)[C@H](c2c(cc(OC)c(O)c2)C[C@@]1(O)CO)c1cc(O)c(O)c(OC)c1
• Canonical SMILES: COc1cc2C[C@@](O)(CO)[C@]([C@H](c2cc1O)c1cc(O)c(c(c1)OC)O)(O)C(=O)O
• InChI: InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26)/t16-,19+,20+/m0/s1
• InChIKey: PGFBYAIGHPJFFJ-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R)-1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC传统名: plicatic acid
• 别名: Plicatic acid

登记号

• CAS号: 16462-65-0
• PubChem SID: 162223323
• PubChem CID: 104836
• Chemspider ID: 94630
• 维基百科标题: Plicatic_acid

理论计算性质

• Acid pKa: 3.0216098
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -2.2664943
• LogD (pH = 7.4): -3.3008058
• Log P: 0.17641334
• 摩尔折射率: 102.3132 cm^3
• 极化性: 39.67896 Å^3
• 极化表面积: 177.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false