(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propane-1,3-diol

• ChemBase编号: 304670
• 分子式: C20H24O7
• 平均质量: 376.40036
• 单一同位素质量: 376.15220311
• SMILES: c1(c(ccc(c1)/C=C/CO)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO)OC
• Canonical SMILES: OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO
• InChI: InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1
• InChIKey: FYEZJIXULOZDRT-WGLWSTOQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propane-1,3-diol
• IUPAC传统名: (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propane-1,3-diol
• 别名: erythro-Guaiacylglycerol β-coniferyl ether

登记号

• CAS号: 890317-92-7

理论计算性质

• Acid pKa: 9.908705
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.503019
• LogD (pH = 7.4): 1.5017006
• Log P: 1.5030358
• 摩尔折射率: 101.1006 cm^3
• 极化性: 39.005005 Å^3
• 极化表面积: 108.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil