2-[(benzyloxy)methyl]-6-(iodomethyl)-1,4-dioxane

• ChemBase编号: 171676
• 分子式: C13H17IO3
• 平均质量: 348.17675
• 单一同位素质量: 348.0222424
• SMILES: c1cccc(c1)COCC1COCC(O1)CI
• Canonical SMILES: ICC1COCC(O1)COCc1ccccc1
• InChI: InChI=1S/C13H17IO3/c14-6-12-8-16-10-13(17-12)9-15-7-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: BAHMEZMZNVFQOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(benzyloxy)methyl]-6-(iodomethyl)-1,4-dioxane
• IUPAC传统名: 2-[(benzyloxy)methyl]-6-(iodomethyl)-1,4-dioxane
• 别名: 2-(Iodomethyl)-6-[(phenylmethoxy)methyl]-1,4-dioxane

登记号

• CAS号: 338458-96-1
• PubChem SID: 164227586
• PubChem CID: 10641427

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8274362
• LogD (pH = 7.4): 2.8274362
• Log P: 2.8274362
• 摩尔折射率: 74.813 cm^3
• 极化性: 29.561708 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Brown Oild

详细说明

Toronto Research Chemicals - I708300

2-(Iodomethyl)-6-[(phenylmethoxy)methyl]-1,4-dioxane is used in the preparation of cyclic oligoglycerols as standards.

参考文献

• Nemoto, H., et al.: J. Med. Chem., 38, 1673 (1995)
• Koerner, T., et al.: Carbohydr. Res., 59, 403 (1995)