2-[(6R,8R,8aS)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 161485
• 分子式: C28H25NO7
• 平均质量: 487.5006
• 单一同位素质量: 487.16310215
• SMILES: [C@H]1(C([C@@H](OC2[C@H]1OC(OC2)c1ccccc1)OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)O
• Canonical SMILES: O[C@H]1[C@@H]2OC(OCC2O[C@H](C1N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H25NO7/c30-23-22(29-25(31)19-13-7-8-14-20(19)26(29)32)28(33-15-17-9-3-1-4-10-17)35-21-16-34-27(36-24(21)23)18-11-5-2-6-12-18/h1-14,21-24,27-28,30H,15-16H2/t21?,22?,23-,24-,27?,28-/m1/s1
• InChIKey: XUBZHIFTRFYZLL-HPUZBVPOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6R,8R,8aS)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(6R,8R,8aS)-6-(benzyloxy)-8-hydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
• 别名: Phenylmethyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-4,6-O-(phenylmethylene)-β-D-glucopyranoside; Benzyl 2-Deoxy-2-phthalimido-4,6-O-benzylidene-β-D-glucopyranoside

登记号

• CAS号: 80035-33-2
• PubChem SID: 162255620
• PubChem CID: 71313804

理论计算性质

• Acid pKa: 13.310425
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.0358157
• LogD (pH = 7.4): 4.0358152
• Log P: 4.0358157
• 摩尔折射率: 128.121 cm^3
• 极化性: 50.005657 Å^3
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid
• 熔点: 180-182°C

参考文献

• Chandrasekaran, E., et al.: Biochem., 34, 2925 (1995)