methyl 7-[(1R,2S,3R,5S)-5-(acetyloxy)-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate

• ChemBase编号: 159395
• 分子式: C21H36O7
• 平均质量: 400.50634
• 单一同位素质量: 400.24610349
• SMILES: [C@H]1([C@H]([C@@H](C[C@@H]1OC(=O)C)OC1OCCCC1)CO)CCCCCCC(=O)OC
• Canonical SMILES: OC[C@H]1[C@H](OC2CCCCO2)C[C@@H]([C@@H]1CCCCCCC(=O)OC)OC(=O)C
• InChI: InChI=1S/C21H36O7/c1-15(23)27-18-13-19(28-21-11-7-8-12-26-21)17(14-22)16(18)9-5-3-4-6-10-20(24)25-2/h16-19,21-22H,3-14H2,1-2H3/t16-,17-,18+,19-,21?/m1/s1
• InChIKey: LBTFOYZKHZOLPE-AVPDHNOJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-[(1R,2S,3R,5S)-5-(acetyloxy)-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
• IUPAC传统名: methyl 7-[(1R,2S,3R,5S)-5-(acetyloxy)-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
• 别名: (1R,2S,3R,5S)-5-Acetyloxy-2-hydroxymethyl-3-tetrahydropyranyloxy-α-(phenylseleno)cyclopentaneheptanoic Acid Methyl Ester (Mixture of Diastereomers)

登记号

• PubChem SID: 162253530
• PubChem CID: 22789843

理论计算性质

• Acid pKa: 15.376133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1893194
• LogD (pH = 7.4): 2.1893194
• Log P: 2.1893194
• 摩尔折射率: 103.0502 cm^3
• 极化性: 41.55262 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - A187325

Intermediate in the production of Limaprost.