(1S,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(4-hydroxy-3,5-dimethoxyphenyl)propyl acetate

• ChemBase编号: 306101
• 分子式: C24H30O8
• 平均质量: 446.4902
• 单一同位素质量: 446.19406792
• SMILES: c1c(cc(c(c1OC)O[C@@H]([C@H](c1cc(c(c(c1)OC)O)OC)OC(=O)C)C)OC)/C=C/C
• Canonical SMILES: C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O)OC(=O)C)C
• InChI: InChI=1S/C24H30O8/c1-8-9-16-10-20(29-6)24(21(11-16)30-7)31-14(2)23(32-15(3)25)17-12-18(27-4)22(26)19(13-17)28-5/h8-14,23,26H,1-7H3/b9-8+/t14-,23-/m1/s1
• InChIKey: HLYFNJXUVYHODL-JXYMISIXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(4-hydroxy-3,5-dimethoxyphenyl)propyl acetate
• IUPAC传统名: (1S,2R)-2-{2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-1-(4-hydroxy-3,5-dimethoxyphenyl)propyl acetate
• 别名: 7-O-Acetyl-4-O-demethylpolysyphorin

登记号

• CAS号: 89706-39-8

理论计算性质

• Acid pKa: 9.30018
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.9564316
• LogD (pH = 7.4): 3.9511085
• Log P: 3.9564998
• 摩尔折射率: 119.8601 cm^3
• 极化性: 46.634415 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder