4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol

• ChemBase编号: 305794
• 分子式: C19H22O6
• 平均质量: 346.37438
• 单一同位素质量: 346.14163842
• SMILES: [C@@H]1(Cc2ccc(c(c2)OC)O)[C@@H]([C@H](OC1)c1ccc(c(c1)O)O)CO
• Canonical SMILES: OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)O)O)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1
• InChIKey: SNZZAHRDXCGWEM-CKFHNAJUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
• IUPAC传统名: 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
• 别名: Taxiresinol

登记号

• CAS号: 40951-69-7

理论计算性质

• Acid pKa: 9.176662
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.1593254
• LogD (pH = 7.4): 2.152252
• Log P: 2.1594162
• 摩尔折射率: 92.7113 cm^3
• 极化性: 35.835083 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder