12-(difluoromethyl)-12-hydroxy-2,8-dimethoxy-4,13-dioxatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-one

• ChemBase编号: 188817
• 分子式: C14H12F2O6
• 平均质量: 314.2382864
• 单一同位素质量: 314.06019454
• SMILES: c12c(OC(CC2=O)(C(F)F)O)c(c2c(c1OC)cco2)OC
• Canonical SMILES: COc1c2OC(O)(CC(=O)c2c(c2c1occ2)OC)C(F)F
• InChI: InChI=1S/C14H12F2O6/c1-19-9-6-3-4-21-10(6)12(20-2)11-8(9)7(17)5-14(18,22-11)13(15)16/h3-4,13,18H,5H2,1-2H3
• InChIKey: SGBOMOZXKGIRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(difluoromethyl)-12-hydroxy-2,8-dimethoxy-4,13-dioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-10-one
• IUPAC传统名: 12-(difluoromethyl)-12-hydroxy-2,8-dimethoxy-4,13-dioxatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraen-10-one

登记号

• PubChem SID: 164244727
• PubChem CID: 3821340

理论计算性质

• Acid pKa: 7.169626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4825721
• LogD (pH = 7.4): 1.0549967
• Log P: 1.4917635
• 摩尔折射率: 68.5297 cm^3
• 极化性: 27.402899 Å^3
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds