benzyl (2S,3S,4S,5R)-3,4,5-tris(benzyloxy)-6-hydroxyoxane-2-carboxylate

• ChemBase编号: 161911
• 分子式: C34H34O7
• 平均质量: 554.62956
• 单一同位素质量: 554.23045343
• SMILES: C1(O[C@H]([C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)O
• Canonical SMILES: OC1O[C@@H](C(=O)OCc2ccccc2)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C34H34O7/c35-33(40-24-28-19-11-4-12-20-28)32-30(38-22-26-15-7-2-8-16-26)29(37-21-25-13-5-1-6-14-25)31(34(36)41-32)39-23-27-17-9-3-10-18-27/h1-20,29-32,34,36H,21-24H2/t29-,30-,31+,32-,34?/m0/s1
• InChIKey: JGZVCCVFRMQHQJ-NVUQYOTJSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S,3S,4S,5R)-3,4,5-tris(benzyloxy)-6-hydroxyoxane-2-carboxylate
• IUPAC传统名: benzyl (2S,3S,4S,5R)-3,4,5-tris(benzyloxy)-6-hydroxyoxane-2-carboxylate
• 别名: 2,3,4-Tris-O-(phenylmethyl)-D-glucuronic Acid Phenylmethyl Ester; Benzyl 2,3,4-Tri-O-benzyl-D-glucuronate

登记号

• CAS号: 53684-90-5
• PubChem SID: 162256046
• PubChem CID: 11114368

理论计算性质

• Acid pKa: 11.331054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.360901
• LogD (pH = 7.4): 6.3608503
• Log P: 6.3609014
• 摩尔折射率: 153.2639 cm^3
• 极化性: 60.93491 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid
• 熔点: 125-127°C

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere