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

• ChemBase编号: 174467
• 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]1COC(=O)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C)O)OC(=O)c1ccccc1)O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)O[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H]([C@@H]([C@@H]1O)OC(=O)c1ccccc1)O
• InChI: InChI=1S/C30H26O10/c1-17-14-24(31)38-22-15-20(12-13-21(17)22)37-30-26(33)27(40-29(35)19-10-6-3-7-11-19)25(32)23(39-30)16-36-28(34)18-8-4-2-5-9-18/h2-15,23,25-27,30,32-33H,16H2,1H3/t23-,25+,26-,27+,30-/m1/s1
• InChIKey: YPPBFNSXLOAFDY-YCKHTCETSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164230377
• PubChem CID: 71750658

理论计算性质

• Acid pKa: 12.244889
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.5017204
• LogD (pH = 7.4): 4.501714
• Log P: 4.5017204
• 摩尔折射率: 139.5999 cm^3
• 极化性: 54.88838 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; Ethyl Acetate
• 外观: White Solid