[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate

• ChemBase编号: 304948
• 分子式: C20H22O9
• 平均质量: 406.38328
• 单一同位素质量: 406.12638228
• SMILES: c1cc(c(cc1O)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)c1ccccc1
• Canonical SMILES: OCc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
• InChIKey: FLROYCKIIJCTDY-BFMVXSJESA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
• 别名: Poliothyrsoside; Nigracin

登记号

• CAS号: 18463-25-7

理论计算性质

• Acid pKa: 9.67723
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 0.82596844
• LogD (pH = 7.4): 0.82372224
• Log P: 0.8259972
• 摩尔折射率: 98.8021 cm^3
• 极化性: 39.252842 Å^3
• 极化表面积: 145.91 Å^2
• 可自由旋转的化学键: 7
• 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: 92.0