(2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-decahydronaphthalen-2-ol

• ChemBase编号: 306181
• 分子式: C15H26O2
• 平均质量: 238.36574
• 单一同位素质量: 238.19328007
• SMILES: C1[C@H](C(=C)[C@H]2[C@](C1)(CC[C@H](C2)C(C)(C)O)C)O
• Canonical SMILES: C=C1[C@H](O)CC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C
• InChI: InChI=1S/C15H26O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m1/s1
• InChIKey: LEEZDPXWPYCRRM-COMQUAJESA-N

名称和登记号

名称

• IUPAC标准名: (2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-decahydronaphthalen-2-ol
• IUPAC传统名: (2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-octahydronaphthalen-2-ol
• 别名: Eudesm-4(15)-ene-3α,11-diol

登记号

• CAS号: 113773-90-3

理论计算性质

• Acid pKa: 18.095879
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3009167
• LogD (pH = 7.4): 2.300917
• Log P: 2.300917
• 摩尔折射率: 69.877 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