[(4R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

• ChemBase编号: 171915
• 分子式: C7H14O4
• 平均质量: 162.18366
• 单一同位素质量: 162.08920893
• SMILES: O1[C@@H](C(OC1(C)C)CO)CO
• Canonical SMILES: OCC1OC(O[C@@H]1CO)(C)C
• InChI: InChI=1S/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6?/m1/s1
• InChIKey: INVRLGIKFANLFP-LWOQYNTDSA-N

名称和登记号

名称

• IUPAC标准名: [(4R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
• IUPAC传统名: [(4R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
• 别名: (4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethanol; (4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethanol; (-)-2,3-O-Isopropylidene-D-threitol; [(4R,5R)-5-Hydroxymethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol; 2,3-O-Isopropylidene-D-threitol

登记号

• CAS号: 73346-74-4
• PubChem SID: 164227825
• PubChem CID: 6612803

理论计算性质

• Acid pKa: 14.281928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7669243
• LogD (pH = 7.4): -0.7669244
• Log P: -0.7669243
• 摩尔折射率: 38.6856 cm^3
• 极化性: 15.614053 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; THF
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - I868935

Used in the synthesis of the optically active enantiomorphic 2,3-butanediols.

参考文献

• Haines, A.H., et al.: J. Med. Chem., 32, 742 (1989)