(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-3,5-dimethoxybenzoate

• ChemBase编号: 305451
• 分子式: C24H32O13
• 平均质量: 528.50308
• 单一同位素质量: 528.18429108
• 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(c(c1)OC)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)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H32O13/c1-24(31)8-14(35-21(30)10-6-12(32-2)17(26)13(7-10)33-3)11-4-5-34-22(16(11)24)37-23-20(29)19(28)18(27)15(9-25)36-23/h4-7,11,14-16,18-20,22-23,25-29,31H,8-9H2,1-3H3/t11-,14+,15+,16+,18+,19-,20+,22-,23-,24-/m0/s1
• InChIKey: GVBVLPSUZPTMSB-PTKOVHFESA-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-3,5-dimethoxybenzoate
• 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-3,5-dimethoxybenzoate
• 别名: 6-O-Syringoylajugol

登记号

• CAS号: 144049-72-9

理论计算性质

• Acid pKa: 8.433628
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -0.980412
• LogD (pH = 7.4): -1.0180162
• Log P: -0.97991055
• 摩尔折射率: 122.7901 cm^3
• 极化性: 49.26493 Å^3
• 极化表面积: 193.83 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