benzyl 7-[(1R,2R,3R)-2-{3-[(tert-butyldimethylsilyl)oxy]-4,4-difluorooctyl}-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate

• ChemBase编号: 178403
• 分子式: C38H62F2O6Si
• 平均质量: 680.9775864
• 单一同位素质量: 680.42837268
• SMILES: C(CC(C(CCCC)(F)F)O[Si](C(C)(C)C)(C)C)[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)OC1CCCCO1
• Canonical SMILES: CCCCC(C(O[Si](C(C)(C)C)(C)C)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1)(F)F
• InChI: InChI=1S/C38H62F2O6Si/c1-7-8-25-38(39,40)34(46-47(5,6)37(2,3)4)24-23-31-30(32(41)27-33(31)45-36-22-16-17-26-43-36)20-14-9-10-15-21-35(42)44-28-29-18-12-11-13-19-29/h11-13,18-19,30-31,33-34,36H,7-10,14-17,20-28H2,1-6H3/t30-,31-,33-,34?,36?/m1/s1
• InChIKey: DXVSMWCKXOCOJF-AKXUHWDJSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 7-[(1R,2R,3R)-2-{3-[(tert-butyldimethylsilyl)oxy]-4,4-difluorooctyl}-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
• IUPAC传统名: benzyl 7-[(1R,2R,3R)-2-{3-[(tert-butyldimethylsilyl)oxy]-4,4-difluorooctyl}-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
• 别名: (11α)-16,16-Difluoro-11-O-tetrahydropyranyl-15-O-tert-butyldimethylsilyl-9-oxoprostan Phenylmethyl Ester; 11-O-Tetrahydropyranyl-15-O-tert-butyldimethylsilyl-lubiprostone Phenylmethyl Ester

登记号

• PubChem SID: 164234313
• PubChem CID: 71752468

理论计算性质

• Acid pKa: 18.388031
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 9.6286
• LogD (pH = 7.4): 9.6286
• Log P: 9.6286
• 摩尔折射率: 179.5478 cm^3
• 极化性: 73.04828 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 22
• 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: Colorless Oil

详细说明

Toronto Research Chemicals - T295050

Intermediate in the synthesis of Hydroxy Lubiprostone (H943892).