methyl 7-[(1R,2S,3R,5S)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,5-dihydroxycyclopentyl]heptanoate

• ChemBase编号: 163395
• 分子式: C30H44O5Si
• 平均质量: 512.75286
• 单一同位素质量: 512.29580104
• SMILES: [C@H]1([C@H]([C@@H](C[C@@H]1O)O)CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)CCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCC[C@H]1[C@@H](O)C[C@H]([C@@H]1CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C30H44O5Si/c1-30(2,3)36(23-15-9-7-10-16-23,24-17-11-8-12-18-24)35-22-26-25(27(31)21-28(26)32)19-13-5-6-14-20-29(33)34-4/h7-12,15-18,25-28,31-32H,5-6,13-14,19-22H2,1-4H3/t25-,26-,27+,28-/m1/s1
• InChIKey: VILGFMDJVISKFW-ZZXHUEHTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-[(1R,2S,3R,5S)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,5-dihydroxycyclopentyl]heptanoate
• IUPAC传统名: methyl 7-[(1R,2S,3R,5S)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,5-dihydroxycyclopentyl]heptanoate
• 别名: (1R,2S,3R,5S)-2-(tert-Butyldiphenylsilyloxy)methyl-3,5-dihydroxy-cyclopentaneheptanoic Acid Methyl Ester

登记号

• PubChem SID: 162257530
• PubChem CID: 71314423

理论计算性质

• Acid pKa: 14.513521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.8064
• LogD (pH = 7.4): 5.8064
• Log P: 5.8064
• 摩尔折射率: 140.3505 cm^3
• 极化性: 57.967022 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - B691640

Byproduct formed during the preparation of Limaprost.