(2R,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid

• ChemBase编号: 178385
• 分子式: C14H22O4
• 平均质量: 254.32208
• 单一同位素质量: 254.15180918
• SMILES: C1(=C)[C@H]([C@H](OC1=O)CCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCC[C@H]1OC(=O)C(=C)[C@H]1C(=O)O
• InChI: InChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)/t11-,12-/m1/s1
• InChIKey: VCWLZDVWHQVAJU-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
• IUPAC传统名: (2R,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
• 别名: (2R,3S)-rel-Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic Acid; C 75; trans-C 75; trans-Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic Acid

登记号

• CAS号: 191282-48-1
• PubChem SID: 164234295
• PubChem CID: 24728613

理论计算性质

• Acid pKa: 4.2400293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.538477
• LogD (pH = 7.4): 0.81354046
• Log P: 3.8193536
• 摩尔折射率: 67.3207 cm^3
• 极化性: 26.84367 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T293960

trans-Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic Acid is a well-known fatty acid synthase (FAS) inhibitor. Studies show that trans-Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic Acid is a cell cycle arrest inducer in hepatocellular car

参考文献

• Rae, C. et al.: DIab. Obes. Metab., 10, 1271 (2008)
• Gao, Y. et al.: Cancer Biol. Ther., 5, 978 (2008)
• Flavin, R. et al.: Fut. Oncol., 6, 551 (2008)