[5-methoxy-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate

• ChemBase编号: 132193
• 分子式: C22H24O6
• 平均质量: 384.42236
• 单一同位素质量: 384.15728849
• SMILES: Cc1ccc(cc1)C(=O)OCC1C(CC(O1)OC)OC(=O)c1ccc(cc1)C
• Canonical SMILES: COC1CC(C(O1)COC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H24O6/c1-14-4-8-16(9-5-14)21(23)26-13-19-18(12-20(25-3)27-19)28-22(24)17-10-6-15(2)7-11-17/h4-11,18-20H,12-13H2,1-3H3
• InChIKey: MTMWQYDEGWXCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-methoxy-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• IUPAC传统名: [5-methoxy-3-(4-methylbenzoyloxy)oxolan-2-yl]methyl 4-methylbenzoate
• 别名: Methyl 2-deoxy-3,5-di-O-p-toluoyl-D-erythro-pentofuranoside; Methyl 2-deoxy-3,5-di-O-p-toluoyl-D-ribofuranoside

登记号

• CAS号: 4330-34-1
• MDL号: MFCD00171351
• PubChem SID: 162226470
• PubChem CID: 288129

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.2590027
• LogD (pH = 7.4): 5.2590027
• Log P: 5.2590027
• 摩尔折射率: 102.9278 cm^3
• 极化性: 40.331787 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

详细说明

Sigma Aldrich - M7538

Other Notes
Mixed anomers