methyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

• ChemBase编号: 305018
• 分子式: C18H26O11
• 平均质量: 418.39244
• 单一同位素质量: 418.14751165
• SMILES: [C@@H]1([C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C=C)CC(=O)OC
• Canonical SMILES: COC(=O)C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1
• InChIKey: MPCHHOVJEMEKKG-VPNMNMBESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
• IUPAC传统名: methyl (4S,5R,6S)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate
• 别名: Secoxyloganin methyl ester

登记号

• CAS号: 74713-15-8

理论计算性质

• Acid pKa: 12.207016
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.385441
• LogD (pH = 7.4): -1.3854476
• Log P: -1.385441
• 摩尔折射率: 94.2151 cm^3
• 极化性: 38.361877 Å^3
• 极化表面积: 161.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder