(2S,3R,4S,5R,6R)-2-(ethylsulfanyl)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxane

• ChemBase编号: 168763
• 分子式: C40H48O9S
• 平均质量: 704.86872
• 单一同位素质量: 704.30190412
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccc(cc1)OC)SCC)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC
• Canonical SMILES: CCS[C@@H]1O[C@@H](COCc2ccc(cc2)OC)[C@H]([C@@H]([C@@H]1OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC
• InChI: InChI=1S/C40H48O9S/c1-6-50-40-39(48-26-31-13-21-35(44-5)22-14-31)38(47-25-30-11-19-34(43-4)20-12-30)37(46-24-29-9-17-33(42-3)18-10-29)36(49-40)27-45-23-28-7-15-32(41-2)16-8-28/h7-22,36-40H,6,23-27H2,1-5H3/t36-,37-,38+,39-,40+/m1/s1
• InChIKey: NHYMZFORYVUSEA-DTQLOPILSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R,6R)-2-(ethylsulfanyl)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxane
• IUPAC传统名: (2S,3R,4S,5R,6R)-2-(ethylsulfanyl)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxane
• 别名: Ethyl-tetra-O-(4-methoxybenzyl)-β-D-thioglucopyranoside

登记号

• PubChem SID: 162262895
• PubChem CID: 71316670

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 7.514322
• LogD (pH = 7.4): 7.514322
• Log P: 7.514322
• 摩尔折射率: 194.9006 cm^3
• 极化性: 77.067665 Å^3
• 极化表面积: 83.07 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Water
• 外观: White to Off-White Solid
• 熔点: 84-86°C

安全信息

• 保存条件: -20°C Freezer