4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol

• ChemBase编号: 305028
• 分子式: C22H28O8
• 平均质量: 420.45292
• 单一同位素质量: 420.17841786
• SMILES: [C@@H]1(Cc2cc(c(c(c2)OC)O)OC)[C@@H]([C@H](OC1)c1cc(c(c(c1)OC)O)OC)CO
• Canonical SMILES: OC[C@H]1[C@H](CO[C@@H]1c1cc(OC)c(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3/t14-,15-,22+/m0/s1
• InChIKey: HBBWYJVDBFYNOP-AYSMAOOMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
• IUPAC传统名: 4-[(2S,3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
• 别名: 5,5'-Dimethoxylariciresinol

登记号

• CAS号: 116498-58-9

理论计算性质

• Acid pKa: 9.150319
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.9898714
• LogD (pH = 7.4): 1.9823452
• Log P: 1.9899678
• 摩尔折射率: 110.12 cm^3
• 极化性: 42.822716 Å^3
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder