(4R)-1-(hydroxymethyl)-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol

• ChemBase编号: 170838
• 分子式: C10H16O2
• 平均质量: 168.23284
• 单一同位素质量: 168.11502975
• SMILES: C1(CC[C@H](C=C1)C(=C)C)(CO)O
• Canonical SMILES: OCC1(O)CC[C@H](C=C1)C(=C)C
• InChI: InChI=1S/C10H16O2/c1-8(2)9-3-5-10(12,7-11)6-4-9/h3,5,9,11-12H,1,4,6-7H2,2H3/t9-,10?/m0/s1
• InChIKey: ZENWKJRXARYCGC-RGURZIINSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-1-(hydroxymethyl)-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
• IUPAC传统名: (4R)-1-(hydroxymethyl)-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol
• 别名: (4R)-1-Hydroxy-4-(1-methylethenyl)-2-cyclohexene-1-methanol

登记号

• CAS号: 1276016-63-7
• PubChem SID: 164226748
• PubChem CID: 14263533

理论计算性质

• Acid pKa: 13.570173
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.979307
• LogD (pH = 7.4): 0.9793067
• Log P: 0.979307
• 摩尔折射率: 49.8957 cm^3
• 极化性: 19.173914 Å^3
• 极化表面积: 40.46 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: Dichloromethane; Ethyl Acetate
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - H947820

Intermediate in the preparation of THC derivatives.