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

• ChemBase编号: 189335
• 分子式: C17H11F9O6
• 平均质量: 482.2512688
• 单一同位素质量: 482.04119205
• SMILES: C(C(C1(Oc2c(c(c3c(c2OC)occ3)OC)C(=O)C1)O)(F)F)(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1c2OC(O)(CC(=O)c2c(c2c1occ2)OC)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C17H11F9O6/c1-29-9-6-3-4-31-10(6)12(30-2)11-8(9)7(27)5-13(28,32-11)14(18,19)15(20,21)16(22,23)17(24,25)26/h3-4,28H,5H2,1-2H3
• InChIKey: LYIZXAZAVJKRNW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245245
• PubChem CID: 3270022

理论计算性质

• Acid pKa: 6.0960827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9843643
• LogD (pH = 7.4): 2.745592
• Log P: 4.0824523
• 摩尔折射率: 83.4234 cm^3
• 极化性: 32.339115 Å^3
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds