(1S,4R,4aR,8aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,4-diol

• ChemBase编号: 304691
• 分子式: C15H26O2
• 平均质量: 238.36574
• 单一同位素质量: 238.19328007
• SMILES: C1C[C@]([C@H]2[C@@]([C@@H]1O)(C)CC=C(C2)C(C)C)(C)O
• Canonical SMILES: CC(C1=CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)C)C
• InChI: InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15+/m1/s1
• InChIKey: SOZSXJHFVBBAOY-TUVASFSCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R,4aR,8aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,4-diol
• IUPAC传统名: (1S,4R,4aR,8aR)-7-isopropyl-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1,4-diol
• 别名: 7-Eudesmene-1,4-diol; Oplodiol

登记号

• CAS号: 13902-62-0

理论计算性质

• Acid pKa: 14.41593
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.320937
• LogD (pH = 7.4): 2.320937
• Log P: 2.320937
• 摩尔折射率: 70.8725 cm^3
• 极化性: 27.89809 Å^3
• 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

分子性质

理化性质

• 外观: Powder