[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase编号: 174539
• 分子式: C22H24O11
• 平均质量: 464.41936
• 单一同位素质量: 464.13186159
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)C)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)O
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C22H24O11/c1-10-7-18(26)32-16-8-14(5-6-15(10)16)31-22-19(27)21(30-13(4)25)20(29-12(3)24)17(33-22)9-28-11(2)23/h5-8,17,19-22,27H,9H2,1-4H3/t17-,19-,20+,21-,22-/m1/s1
• InChIKey: SDTUDGBCOQLTPT-MIUGBVLSSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methyl acetate
• 别名: 4-Methylumbelliferyl 3,4,6-Tri-O-acetyl-β-D-galactopyranoside

登记号

• PubChem SID: 164230449
• PubChem CID: 71307160

理论计算性质

• Acid pKa: 12.323381
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.834497
• LogD (pH = 7.4): 0.83449185
• Log P: 0.83449703
• 摩尔折射率: 107.4104 cm^3
• 极化性: 43.448814 Å^3
• 极化表面积: 143.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid