2-(benzyloxy)-5-{[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4-diol

• ChemBase编号: 134257
• 分子式: C22H32O11
• 平均质量: 472.48288
• 单一同位素质量: 472.19446184
• SMILES: CC1(OC2C(OC(C(C2O1)O)OC1C(OC(C(C1O)O)OCc1ccccc1)CO)CO)C
• Canonical SMILES: OCC1OC(OCc2ccccc2)C(C(C1OC1OC(CO)C2C(C1O)OC(O2)(C)C)O)O
• InChI: InChI=1S/C22H32O11/c1-22(2)32-18-13(9-24)30-21(16(27)19(18)33-22)31-17-12(8-23)29-20(15(26)14(17)25)28-10-11-6-4-3-5-7-11/h3-7,12-21,23-27H,8-10H2,1-2H3
• InChIKey: HTGUDZYKBHFIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-5-{[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4-diol
• IUPAC传统名: 2-(benzyloxy)-5-{[7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4-diol
• 别名: β-D-Gal-(1→4)-β-D-Glc-1→OCH2Ph; Benzyl β-lactoside; Benzyl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside

登记号

• CAS号: 18404-72-3
• MDL号: MFCD00078939
• PubChem SID: 24891589; 162228534
• PubChem CID: 3462525

理论计算性质

• Acid pKa: 12.010878
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.6333508
• LogD (pH = 7.4): -0.6333613
• Log P: -0.6333506
• 摩尔折射率: 109.9075 cm^3
• 极化性: 45.104164 Å^3
• 极化表面积: 156.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C