(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 4-hydroxy-3-methoxybenzoate

• ChemBase编号: 305502
• 分子式: C23H30O12
• 平均质量: 498.4771
• 单一同位素质量: 498.1737264
• 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@@](C[C@H]2OC(=O)c1cc(c(cc1)O)OC)(C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H30O12/c1-23(30)8-14(33-20(29)10-3-4-12(25)13(7-10)31-2)11-5-6-32-21(16(11)23)35-22-19(28)18(27)17(26)15(9-24)34-22/h3-7,11,14-19,21-22,24-28,30H,8-9H2,1-2H3/t11-,14+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1
• InChIKey: PJAISAAYEQAVGA-YYFWYDPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 4-hydroxy-3-methoxybenzoate
• IUPAC传统名: (1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-5-yl 4-hydroxy-3-methoxybenzoate
• 别名: 6-O-Vanilloylajugol

登记号

• CAS号: 124168-04-3

理论计算性质

• Acid pKa: 8.990074
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -0.8223787
• LogD (pH = 7.4): -0.8331744
• Log P: -0.8222393
• 摩尔折射率: 116.3269 cm^3
• 极化性: 46.70434 Å^3
• 极化表面积: 184.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder