4-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

• ChemBase编号: 305467
• 分子式: C23H28O8
• 平均质量: 432.46362
• 单一同位素质量: 432.17841786
• SMILES: c1(c(c(cc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(c(c(c1)OC)O)OC)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m0/s1
• InChIKey: AJMQKDTUOKAQNT-ZYNNUQKQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
• IUPAC传统名: 4-[(1S,3aR,4S,6aR)-4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
• 别名: De-4'-O-methylyangambin

登记号

• CAS号: 149250-48-6

理论计算性质

• Acid pKa: 9.302999
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.1082432
• LogD (pH = 7.4): 2.1029544
• Log P: 2.1083112
• 摩尔折射率: 112.5089 cm^3
• 极化性: 44.14705 Å^3
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder