[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase编号: 305404
• 分子式: C30H32O9
• 平均质量: 536.56968
• 单一同位素质量: 536.2046326
• SMILES: [C@@H]1(Cc2ccc(c(c2)OC)O)[C@@H]([C@H](OC1)c1ccc(c(c1)OC)O)COC(=O)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)[C@H]1OC[C@@H]([C@@H]1COC(=O)/C=C/c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C30H32O9/c1-35-26-13-18(4-8-23(26)31)6-11-29(34)38-17-22-21(12-19-5-9-24(32)27(14-19)36-2)16-39-30(22)20-7-10-25(33)28(15-20)37-3/h4-11,13-15,21-22,30-33H,12,16-17H2,1-3H3/b11-6+/t21-,22-,30+/m0/s1
• InChIKey: NNFCVTSCCNBWCZ-QPDANWEPSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC传统名: [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• 别名: Lariciresinol ferulate; 9-O-Feruloyllariciresinol

登记号

• CAS号: 60337-67-9

理论计算性质

• Acid pKa: 9.504627
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 4.8779216
• LogD (pH = 7.4): 4.8745785
• Log P: 4.8779645
• 摩尔折射率: 145.2054 cm^3
• 极化性: 55.967556 Å^3
• 极化表面积: 123.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder