(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 305320
• 分子式: C20H24O8
• 平均质量: 392.39976
• 单一同位素质量: 392.14711773
• SMILES: c1(cc(cc(c1)CCc1ccc(cc1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(CCc3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H24O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h3-9,16-26H,1-2,10H2/t16-,17-,18+,19-,20-/m1/s1
• InChIKey: GMYAXWBDOODSNF-OUUBHVDSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Dihydroresveratrol 3-O-glucoside

登记号

• CAS号: 100432-87-9

理论计算性质

• 摩尔折射率: 98.4833 cm^3
• 极化性: 38.92415 Å^3
• 极化表面积: 139.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 9.451482
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 1.3307961
• LogD (pH = 7.4): 1.3270228
• Log P: 1.3308444

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 98.0