[({[(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase编号: 2521
• 分子式: C15H25F3O7P2
• 平均质量: 436.2975316
• 单一同位素质量: 436.10276106
• SMILES: CC(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C(F)(F)F)/C)C
• Canonical SMILES: C/C(=C\CC/C(=C/CO[P@](=O)(OP(=O)(O)O)O)/C(F)(F)F)/CCC=C(C)C
• InChI: InChI=1S/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10-
• InChIKey: PXLMLAFPAPGGKK-GVCYOOEQSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: @trifluorofurnesyl diphosphate
• 别名: Trifluorofurnesyl Diphosphate

登记号

• PubChem SID: 160965971; 46504774
• PubChem CID: 449547

理论计算性质

JChem

• Acid pKa: 1.7472038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.43698418
• LogD (pH = 7.4): -1.063083
• Log P: 3.9811602
• 摩尔折射率: 97.663 cm^3
• 极化性: 36.60461 Å^3
• 极化表面积: 113.29 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.95
• LOG S: -3.69
• 溶解度: 8.96e-02 g/l

详细说明

DrugBank - DB02808

Drug information: experimental