(2S,3R,4S,5S,6R)-3-(benzoyloxy)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-4-yl benzoate

• ChemBase编号: 174468
• 分子式: C30H26O10
• 平均质量: 546.52144
• 单一同位素质量: 546.15259703
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@H]1O)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C30H26O10/c1-17-14-24(32)37-22-15-20(12-13-21(17)22)36-30-27(40-29(35)19-10-6-3-7-11-19)26(25(33)23(16-31)38-30)39-28(34)18-8-4-2-5-9-18/h2-15,23,25-27,30-31,33H,16H2,1H3/t23-,25+,26+,27-,30-/m1/s1
• InChIKey: AKKCDRQNKYKFTQ-GPFDADSCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-3-(benzoyloxy)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-4-yl benzoate
• IUPAC传统名: (2S,3R,4S,5S,6R)-3-(benzoyloxy)-5-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-4-yl benzoate
• 别名: 4-Methylumbelliferyl 2,3-Di-O-benzoyl-β-D-galactopyranoside

登记号

• PubChem SID: 164230378
• PubChem CID: 71750659

理论计算性质

• Acid pKa: 13.009746
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.5017204
• LogD (pH = 7.4): 4.5017195
• Log P: 4.5017204
• 摩尔折射率: 139.5999 cm^3
• 极化性: 54.888298 Å^3
• 极化表面积: 137.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Ethyl Acetate
• 外观: White Solid
• 熔点: 125-130°C

安全信息

• 保存条件: Refrigerator