(2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase编号: 304664
• 分子式: C31H38O17
• 平均质量: 682.62322
• 单一同位素质量: 682.21089976
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)O)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)C)OC(=O)/C=C/c1cc(c(cc1)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C31H38O17/c1-14(33)44-13-22-24(39)25(40)26(41)31(46-22)48-29-27(42)30(43-9-8-16-3-6-18(35)20(37)11-16)45-21(12-32)28(29)47-23(38)7-4-15-2-5-17(34)19(36)10-15/h2-7,10-11,21-22,24-32,34-37,39-42H,8-9,12-13H2,1H3/b7-4+/t21-,22-,24-,25+,26-,27-,28-,29-,30-,31+/m1/s1
• InChIKey: MMSLLYRTBSZHLL-NQPXJSJASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC传统名: (2R,3R,4R,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• 别名: Hemiphroside B

登记号

• CAS号: 165338-28-3

理论计算性质

• Acid pKa: 9.010183
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): 0.21350753
• LogD (pH = 7.4): 0.20312306
• Log P: 0.21364081
• 摩尔折射率: 159.0983 cm^3
• 极化性: 63.458138 Å^3
• 极化表面积: 271.59 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder