8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acid

• ChemBase编号: 168132
• 分子式: C18H34O3
• 平均质量: 298.46076
• 单一同位素质量: 298.25079495
• SMILES: [C@H]1([C@@H](O1)CCCCCCCC(=O)O)CCCCCCCC
• Canonical SMILES: CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: IMYZYCNQZDBZBQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S,3R)-3-octyloxiran-2-yl]octanoic acid
• IUPAC传统名: 9S,10R-epoxy-stearic acid
• 别名: (2R,3S)-rel-3-Octyl-2-oxiraneoctanoic Acid; cis-9,10-Epoxyoctadecanoic Acid; (2R,3S)-rel-3-Octyloxiraneoctanoic Acid; cis-3-Octyloxiraneoctanoic Acid; cis-9,10-Epoxyoctadecanoate; cis-9,10-Epoxystearic Acid; cis-DL-9,10-Epoxystearic Acid; cis-Epoxystearic Acid; rac cis-9,10-Epoxystearic Acid

登记号

• CAS号: 24560-98-3
• PubChem SID: 162262264
• PubChem CID: 119250

理论计算性质

• Acid pKa: 4.6153255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.908872
• LogD (pH = 7.4): 3.1322865
• Log P: 5.8458014
• 摩尔折射率: 85.8065 cm^3
• 极化性: 34.353413 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 58-60°C

安全信息

• 保存条件: Refrigerator, under inert atmosphere

详细说明

Toronto Research Chemicals - E589895

An epoxy fatty acid found in Pneumocystis carinii lipids.

参考文献

• Gibson, G., et al.: Xenobiotica, 19, 1123 (1989)
• Pellegrini, L., et al.: Plant Physiol., 103, 509 (1989)
• Scheller, U., et al.: J. Biol. Chem., 273, 32528 (1989)
• Tijet, N., et al.: Biochem. J., 332, 583 (1989)