(1R,2R,5R)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

• ChemBase编号: 171127
• 分子式: C10H16O2
• 平均质量: 168.23284
• 单一同位素质量: 168.11502975
• SMILES: C1([C@@H]2CC(=O)[C@@]([C@H]1C2)(O)C)(C)C
• Canonical SMILES: O=C1C[C@@H]2C[C@H]([C@@]1(C)O)C2(C)C
• InChI: InChI=1S/C10H16O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m1/s1
• InChIKey: VZRRCQOUNSHSGB-BRDIYROLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
• IUPAC传统名: (1R,2R,5R)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
• 别名: (1R,2R,5R)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one; [1R-(1α,2α.,5α)]- (+)-2-Hydroxy-3-pinanone; (+)-2-Hydroxypinocamphone; (+)-2α-Hydroxy-10β-pinan-3-one; (+)-2α-Hydroxy-3-pinanone; (+)-(1R,2R,5R)-2-Hydroxy-3-pinanone

登记号

• CAS号: 24047-72-1
• PubChem SID: 164227037
• PubChem CID: 6553882

理论计算性质

• Acid pKa: 13.036358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3806578
• LogD (pH = 7.4): 1.3806568
• Log P: 1.3806578
• 摩尔折射率: 46.0936 cm^3
• 极化性: 18.386003 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Ethyl Acetate; Methanol
• 外观: White Low Melting Solid
• 熔点: <30°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H952000

An essential oil from Hyssopus officinalis L. and Cymbopogon jwarancusa (Jones) Schult. It is used in cosmetics.

参考文献

• Papini, A., et al.: J. Med. Chem., 44, 3504 (2001)
• Plietker, B., et al.: Org. Biomol. Chem., 2, 1116 (2001)