(1S,5S)-5-(hydroxymethyl)cyclopent-2-en-1-ol

• ChemBase编号: 170398
• 分子式: C6H10O2
• 平均质量: 114.1424
• 单一同位素质量: 114.06807956
• SMILES: C1=CC[C@H]([C@H]1O)CO
• Canonical SMILES: OC[C@@H]1CC=C[C@@H]1O
• InChI: InChI=1S/C6H10O2/c7-4-5-2-1-3-6(5)8/h1,3,5-8H,2,4H2/t5-,6-/m0/s1
• InChIKey: WBEXVFLBMXJLAO-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-5-(hydroxymethyl)cyclopent-2-en-1-ol
• IUPAC传统名: (1S,5S)-5-(hydroxymethyl)cyclopent-2-en-1-ol
• 别名: (1S-cis)-2-Hydroxy-3-cyclopentene-1-methanol; (1S,2S)-2-Hydroxy-3-cyclopentene-1-methanol

登记号

• CAS号: 151765-20-7
• PubChem SID: 164226308
• PubChem CID: 10887865

理论计算性质

• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.448807
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.40003845
• LogD (pH = 7.4): -0.4000385
• Log P: -0.40003845
• 摩尔折射率: 31.9386 cm^3
• 极化性: 12.059587 Å^3

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - H926240

Used in the enantioselective synthesis of a variety of inhibitors and antiviral agents.

参考文献

• Berranger, T. & Langlois, Y. et al.; Tetrahedron Lett. 36, 5523 (1995)
• MacKeith, R. et al.; Bioorg. Med. Chem. 2, 387 (1995)
• McCague, R. et al.; Tetrahedron Lett. 34, 3785 (1993)