2-(acetyloxy)-5-[(2S,3R)-2-[3,4-bis(acetyloxy)-5-fluorophenyl]pentan-3-yl]-3-fluorophenyl acetate

• ChemBase编号: 125586
• 分子式: C25H26F2O8
• 平均质量: 492.4659464
• 单一同位素质量: 492.15957423
• SMILES: CC[C@@H](c1cc(c(c(c1)F)OC(=O)C)OC(=O)C)[C@H](C)c1cc(c(c(c1)F)OC(=O)C)OC(=O)C
• Canonical SMILES: CC[C@H]([C@@H](c1cc(F)c(c(c1)OC(=O)C)OC(=O)C)C)c1cc(F)c(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H26F2O8/c1-7-19(18-9-21(27)25(35-16(6)31)23(11-18)33-14(4)29)12(2)17-8-20(26)24(34-15(5)30)22(10-17)32-13(3)28/h8-12,19H,7H2,1-6H3/t12-,19-/m1/s1
• InChIKey: WSTGQGOLZDAWND-CWTRNNRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetyloxy)-5-[(2S,3R)-2-[3,4-bis(acetyloxy)-5-fluorophenyl]pentan-3-yl]-3-fluorophenyl acetate
• IUPAC传统名: 2-(acetyloxy)-5-[(2S,3R)-2-[3,4-bis(acetyloxy)-5-fluorophenyl]pentan-3-yl]-3-fluorophenyl acetate
• 别名: Acefluranol

登记号

• CAS号: 83282-71-7
• PubChem SID: 162219936
• PubChem CID: 12850920
• Chemspider ID: 26286845
• 维基百科标题: Acefluranol

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.242663
• LogD (pH = 7.4): 4.242663
• Log P: 4.242663
• 摩尔折射率: 119.0568 cm^3
• 极化性: 46.231697 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true