(1R,5R)-5-(2,4-difluorophenyl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

• ChemBase编号: 167440
• 分子式: C11H8F2O3
• 平均质量: 226.1762264
• 单一同位素质量: 226.04415056
• SMILES: C1(=O)[C@]2([C@](CO1)(c1c(cc(cc1)F)F)O2)C
• Canonical SMILES: Fc1ccc(c(c1)F)[C@]12COC(=O)[C@@]2(O1)C
• InChI: InChI=1S/C11H8F2O3/c1-10-9(14)15-5-11(10,16-10)7-3-2-6(12)4-8(7)13/h2-4H,5H2,1H3/t10-,11-/m0/s1
• InChIKey: CQAJJXDGDORGQB-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-5-(2,4-difluorophenyl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
• IUPAC传统名: (1R,5R)-5-(2,4-difluorophenyl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
• 别名: rac-cis-4-(2,4-Difluorophenyl)-3-methyl-2(5H)-furanone 3,4-Epoxide

登记号

• PubChem SID: 162261573
• PubChem CID: 71316076

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0435119
• LogD (pH = 7.4): 2.0435119
• Log P: 2.0435119
• 摩尔折射率: 48.992 cm^3
• 极化性: 19.100548 Å^3
• 极化表面积: 38.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - D445930

A byproduct formed during the synthesis of Albaconazole.