2-{[(4aR,6R,7R,8R,8aS)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamoyl}benzoic acid

• ChemBase编号: 161480
• 分子式: C35H33NO8
• 平均质量: 595.63842
• 单一同位素质量: 595.22061702
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)c1ccccc1C(=O)O)OCc1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1C(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H]2[C@H]([C@@H]1OCc1ccccc1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C35H33NO8/c37-32(26-18-10-11-19-27(26)33(38)39)36-29-31(40-20-23-12-4-1-5-13-23)30-28(22-42-34(44-30)25-16-8-3-9-17-25)43-35(29)41-21-24-14-6-2-7-15-24/h1-19,28-31,34-35H,20-22H2,(H,36,37)(H,38,39)/t28-,29-,30-,31-,34?,35-/m1/s1
• InChIKey: RTWRCYRAQNRLEQ-VVYZZCQXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aR,6R,7R,8R,8aS)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamoyl}benzoic acid
• IUPAC传统名: 2-{[(4aR,6R,7R,8R,8aS)-6,8-bis(benzyloxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]carbamoyl}benzoic acid
• 别名: Benzyl 2-Deoxy-2-(2-carboxybenzimido)-3-O-benzyl-4,6-O-benzylidene-β-D-glucopyranoside

登记号

• PubChem SID: 162255615
• PubChem CID: 71313801

理论计算性质

• Acid pKa: 3.6617637
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 4.3556952
• LogD (pH = 7.4): 2.870976
• Log P: 6.1914616
• 摩尔折射率: 160.5626 cm^3
• 极化性: 62.84598 Å^3
• 极化表面积: 112.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Sparingly DMSO with Heating
• 外观: White Solid
• 熔点: 247-249°C