7-[(1R,2R,3R,5S)-2-{3-[(tert-butyldimethylsilyl)oxy]-4,4-difluorooctyl}-3,5-dihydroxycyclopentyl]heptanoic acid

• ChemBase编号: 171323
• 分子式: C26H50F2O5Si
• 平均质量: 508.7545064
• 单一同位素质量: 508.33955767
• SMILES: C(CC(C(CCCC)(F)F)O[Si](C(C)(C)C)(C)C)[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O
• Canonical SMILES: CCCCC(C(O[Si](C(C)(C)C)(C)C)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CCCCCCC(=O)O)O)(F)F
• InChI: InChI=1S/C26H50F2O5Si/c1-7-8-17-26(27,28)23(33-34(5,6)25(2,3)4)16-15-20-19(21(29)18-22(20)30)13-11-9-10-12-14-24(31)32/h19-23,29-30H,7-18H2,1-6H3,(H,31,32)/t19-,20-,21+,22-,23?/m1/s1
• InChIKey: LIPONQAUUSXPAR-HZQGQDIUSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R,3R,5S)-2-{3-[(tert-butyldimethylsilyl)oxy]-4,4-difluorooctyl}-3,5-dihydroxycyclopentyl]heptanoic acid
• IUPAC传统名: 7-[(1R,2R,3R,5S)-2-{3-[(tert-butyldimethylsilyl)oxy]-4,4-difluorooctyl}-3,5-dihydroxycyclopentyl]heptanoic acid
• 别名: 7-[3,5-Hydroxy-2-(3-O-tertbutyldimethylsilyl-4-difluoro)octane] Heptanoic Acid

登记号

• PubChem SID: 164227233
• PubChem CID: 71749349

理论计算性质

• Acid pKa: 4.356313
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.5069456
• LogD (pH = 7.4): 2.7255049
• Log P: 5.6795
• 摩尔折射率: 128.417 cm^3
• 极化性: 52.72555 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - H954400

Intermediate in the synthesis of Hydroxy Lubiprostone (H943892).