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

• ChemBase编号: 166786
• 分子式: C31H34O8
• 平均质量: 534.59686
• 单一同位素质量: 534.22536805
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC(=O)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC(=O)C)[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H34O8/c1-22(32)34-21-27-28(35-18-24-12-6-3-7-13-24)29(36-19-25-14-8-4-9-15-25)30(31(39-27)38-23(2)33)37-20-26-16-10-5-11-17-26/h3-17,27-31H,18-21H2,1-2H3/t27-,28-,29+,30+,31-/m1/s1
• InChIKey: IFCAMEQHKHEHBS-ZOROSQJXSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6S)-6-(acetyloxy)-3,4,5-tris(benzyloxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6S)-6-(acetyloxy)-3,4,5-tris(benzyloxy)oxan-2-yl]methyl acetate
• 别名: 2,3,4-Tris-O-(phenylmethyl)-α-D-mannopyranose 1,6-Diacetate; 1,6-Di-O-acetyl-2,3,4-tri-O-benzyl-α-D-mannopyranose

登记号

• CAS号: 65556-30-1
• PubChem SID: 162260919
• PubChem CID: 71315880

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.0525103
• LogD (pH = 7.4): 5.0525103
• Log P: 5.0525103
• 摩尔折射率: 142.3178 cm^3
• 极化性: 57.026714 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; warm Ethanol
• 外观: White Solid
• 熔点: 98-100°C

安全信息

• 保存条件: -20°C Freezer