(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase编号: 305470
• 分子式: C24H28O13
• 平均质量: 524.47132
• 单一同位素质量: 524.15299096
• SMILES: [C@H]12[C@H]([C@@H](OC=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@]1([C@H]([C@H]2OC(=O)/C=C/c2cc(c(cc2)O)O)O1)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
• InChIKey: MZQXNUBTVLKMLP-QOEJBJAYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^2,^4]dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC传统名: (1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^2,^4]dec-7-en-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• 别名: Verminoside

登记号

• CAS号: 50932-19-9

理论计算性质

• Acid pKa: 9.208172
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -1.005128
• LogD (pH = 7.4): -1.0117021
• Log P: -1.0050435
• 摩尔折射率: 120.721 cm^3
• 极化性: 48.35018 Å^3
• 极化表面积: 208.13 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: Powder