(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

• ChemBase编号: 304810
• 分子式: C20H24O7
• 平均质量: 376.40036
• 单一同位素质量: 376.15220311
• SMILES: [C@]1(Cc2ccc(c(c2)OC)O)([C@@H]([C@H](OC1)c1ccc(c(c1)OC)O)CO)O
• Canonical SMILES: COc1cc(ccc1O)C[C@@]1(O)CO[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1
• InChIKey: BVHIKUCXNBQDEM-JSNMRZPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
• IUPAC传统名: (3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
• 别名: Vladinol C; Olivil

登记号

• CAS号: 2955-23-9

理论计算性质

• Acid pKa: 9.712118
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.485017
• LogD (pH = 7.4): 1.4829432
• Log P: 1.4850434
• 摩尔折射率: 98.2839 cm^3
• 极化性: 38.388557 Å^3
• 极化表面积: 108.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 97.5