(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-ethenylphenoxy)oxane-3,4,5-triol

• ChemBase编号: 305239
• 分子式: C19H26O10
• 平均质量: 414.40374
• 单一同位素质量: 414.15259703
• SMILES: c1c(ccc(c1)C=C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1OC[C@@]([C@H]1O)(CO)O
• Canonical SMILES: C=Cc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C19H26O10/c1-2-10-3-5-11(6-4-10)28-17-15(23)14(22)13(21)12(29-17)7-26-18-16(24)19(25,8-20)9-27-18/h2-6,12-18,20-25H,1,7-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
• InChIKey: MZXQTTKWTOGVGF-OTCFHACESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-ethenylphenoxy)oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-ethenylphenoxy)oxane-3,4,5-triol
• 别名: p-Vinylphenyl O-[beta-D-apiofuranosyl- (1-6)]-beta-D-glucopyranoside

登记号

• CAS号: 112047-91-3

理论计算性质

• Acid pKa: 11.701741
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -1.1381849
• LogD (pH = 7.4): -1.1382062
• Log P: -1.1381845
• 摩尔折射率: 96.5398 cm^3
• 极化性: 39.33169 Å^3
• 极化表面积: 158.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Solid