(1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalene-1,5-diol

• ChemBase编号: 305059
• 分子式: C15H26O2
• 平均质量: 238.36574
• 单一同位素质量: 238.19328007
• SMILES: C1CC(=C)[C@H]2[C@]([C@@H]1O)(CC[C@H]([C@@H]2O)C(C)C)C
• Canonical SMILES: C=C1CC[C@H]([C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(C)C)C)O
• InChI: InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1
• InChIKey: WKKJGHCXVKEJNU-QRTUWBSPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalene-1,5-diol
• IUPAC传统名: (1S,2S,4aR,5R,8aS)-2-isopropyl-4a-methyl-8-methylidene-octahydronaphthalene-1,5-diol
• 别名: 4(15)-Eudesmene-1,6-diol; Voleneol

登记号

• CAS号: 70389-88-7

理论计算性质

• Acid pKa: 14.336168
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4632668
• LogD (pH = 7.4): 2.4632666
• Log P: 2.4632668
• 摩尔折射率: 69.6334 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