(3R,4S,5S,6R)-2-(acetyloxy)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl benzoate

• ChemBase编号: 159145
• 分子式: C36H36O8
• 平均质量: 596.66624
• 单一同位素质量: 596.24101811
• SMILES: [C@H]1([C@@H]([C@@H](C(O[C@H]1COCc1ccccc1)OC(=O)C)OC(=O)c1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)OC1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C36H36O8/c1-26(37)42-36-34(44-35(38)30-20-12-5-13-21-30)33(41-24-29-18-10-4-11-19-29)32(40-23-28-16-8-3-9-17-28)31(43-36)25-39-22-27-14-6-2-7-15-27/h2-21,31-34,36H,22-25H2,1H3/t31-,32+,33+,34-,36?/m1/s1
• InChIKey: PWSSOQXNYDHSCA-YHVGSXOTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R)-2-(acetyloxy)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl benzoate
• IUPAC传统名: (3R,4S,5S,6R)-2-(acetyloxy)-4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]oxan-3-yl benzoate
• 别名: 1-O-Acetyl-2-O-benzoyl-3,4,6-O-tribenzyl-D-galactopyranoside

登记号

• PubChem SID: 162253280
• PubChem CID: 71312825

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 7.1066847
• LogD (pH = 7.4): 7.1066847
• Log P: 7.1066847
• 摩尔折射率: 162.9883 cm^3
• 极化性: 64.74098 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 93-94°C