{6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}methyl methyl carbonate

• ChemBase编号: 133620
• 分子式: C10H16O7
• 平均质量: 248.22984
• 单一同位素质量: 248.08960285
• SMILES: CC1(OC2C(C(OC2O1)COC(=O)OC)O)C
• Canonical SMILES: COC(=O)OCC1OC2C(C1O)OC(O2)(C)C
• InChI: InChI=1S/C10H16O7/c1-10(2)16-7-6(11)5(15-8(7)17-10)4-14-9(12)13-3/h5-8,11H,4H2,1-3H3
• InChIKey: GGDOHLQEKFUTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}methyl methyl carbonate
• IUPAC传统名: {6-hydroxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl}methyl methyl carbonate
• 别名: 5-O-Carbomethoxy-1,2-O-isopropylidene-D-xylofuranose

登记号

• CAS号: 5432-33-7
• MDL号: MFCD00015881
• PubChem SID: 24892718; 162227897
• PubChem CID: 227046

理论计算性质

• Acid pKa: 12.969069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.46063688
• LogD (pH = 7.4): 0.46063572
• Log P: 0.46063688
• 摩尔折射率: 52.943 cm^3
• 极化性: 22.113825 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

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