3-{5-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl}propanoic acid

• ChemBase编号: 305938
• 分子式: C15H18O8
• 平均质量: 326.29862
• 单一同位素质量: 326.10016754
• SMILES: c1(c(cc(c(c1)CCC(=O)O)O)OC)[C@H]1[C@@H]([C@@](C(=O)O1)(C)O)O
• Canonical SMILES: COc1cc(O)c(cc1[C@@H]1OC(=O)[C@]([C@H]1O)(C)O)CCC(=O)O
• InChI: InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)/t12-,13-,15+/m0/s1
• InChIKey: BNLUQONOBPMVBG-KCQAQPDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl}propanoic acid
• IUPAC传统名: 3-{5-[(2S,3S,4R)-3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl]-2-hydroxy-4-methoxyphenyl}propanoic acid
• 别名: Secodihydro-hydramicromelin B

登记号

• CAS号: 1212148-58-7

理论计算性质

• Acid pKa: 3.5430422
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.5968485
• LogD (pH = 7.4): -3.0144792
• Log P: 0.35348314
• 摩尔折射率: 76.2026 cm^3
• 极化性: 30.177216 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder