(2S,3R,4S,5S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase编号: 306328
• 分子式: C29H24O12
• 平均质量: 564.49366
• 单一同位素质量: 564.12677621
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)CO)c1ccc(cc1)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
• InChI: InChI=1S/C29H24O12/c30-13-21-24(36)28(40-22(35)10-3-14-1-6-16(31)7-2-14)29(39-21)41-27-25(37)23-19(34)11-18(33)12-20(23)38-26(27)15-4-8-17(32)9-5-15/h1-12,21,24,28-34,36H,13H2/b10-3+/t21-,24-,28+,29-/m0/s1
• InChIKey: FMIKFIFUIPULCE-QRJDQECMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC传统名: (2S,3R,4S,5S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• 别名: 2''-O-Coumaroyljuglanin

登记号

• CAS号: 67214-05-5

理论计算性质

• Acid pKa: 6.3719373
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): 3.4648764
• LogD (pH = 7.4): 2.3589642
• Log P: 3.5193903
• 摩尔折射率: 142.8807 cm^3
• 极化性: 54.65686 Å^3
• 极化表面积: 192.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder