(2R,3R)-2-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

• ChemBase编号: 126725
• 分子式: C13H12O8
• 平均质量: 296.22958
• 单一同位素质量: 296.05321734
• SMILES: c1cc(ccc1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O
• Canonical SMILES: O=C(O[C@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/t10-,11-/m1/s1
• InChIKey: INYJZRKTYXTZHP-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
• IUPAC传统名: (2R,3R)-2-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
• 别名: trans-coutaric acid; cis-coutaric acid; trans-p-Coumaroyltartaric acid; cis-p-coumaroyl-(+)-tartaric acid; trans-p-coumaroyl-(+)-tartaric acid; Coutaric acid

登记号

• CAS号: 27174-07-8
• PubChem SID: 162221053
• PubChem CID: 57517924
• Chemspider ID: 26325199
• 维基百科标题: Coutaric_acid

理论计算性质

• Acid pKa: 3.1513805
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.3445249
• LogD (pH = 7.4): -5.2678647
• Log P: 0.9015255
• 摩尔折射率: 67.762 cm^3
• 极化性: 26.31751 Å^3
• 极化表面积: 141.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true