(2E)-3-(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase编号: 305436
• 分子式: C39H38O12
• 平均质量: 698.71182
• 单一同位素质量: 698.23632666
• SMILES: c1(c(cc(cc1OC)/C=C/COC(=O)/C=C/c1ccc(cc1)O)OC)O[C@H](COC(=O)/C=C/c1ccc(cc1)O)[C@H](c1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)cc(c1O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)COC(=O)/C=C/c1ccc(cc1)O)OC
• InChI: InChI=1S/C39H38O12/c1-46-32-23-28(12-17-31(32)42)38(45)35(24-50-37(44)19-11-26-8-15-30(41)16-9-26)51-39-33(47-2)21-27(22-34(39)48-3)5-4-20-49-36(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,35,38,40-42,45H,20,24H2,1-3H3/b5-4+,18-10+,19-11+/t35-,38+/m1/s1
• InChIKey: IKHAPHPJWABCCU-PQUVRFHRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC传统名: (2E)-3-(4-{[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• 别名: Dadahol A

登记号

• CAS号: 405281-76-7

理论计算性质

• Acid pKa: 9.03521
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 6.8058896
• LogD (pH = 7.4): 6.7960615
• Log P: 6.8060155
• 摩尔折射率: 190.661 cm^3
• 极化性: 72.92328 Å^3
• 极化表面积: 170.44 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder