(1R,4S,4aR,8aS)-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalene-1,4a-diol

• ChemBase编号: 305322
• 分子式: C15H26O2
• 平均质量: 238.36574
• 单一同位素质量: 238.19328007
• SMILES: C1C(=C)C[C@@]2([C@@H](C1)[C@](CC[C@H]2C(C)C)(C)O)O
• Canonical SMILES: C=C1CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@@]2(C)O)C(C)C
• InChI: InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+/m0/s1
• InChIKey: AHNGXHRYFGQWSL-BYNSBNAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S,4aR,8aS)-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalene-1,4a-diol
• IUPAC传统名: (1R,4S,4aR,8aS)-4-isopropyl-1-methyl-6-methylidene-hexahydro-2H-naphthalene-1,4a-diol
• 别名: Isocalamendiol

登记号

• CAS号: 25330-21-6

理论计算性质

• Acid pKa: 14.062101
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4009569
• LogD (pH = 7.4): 2.4009569
• Log P: 2.4009569
• 摩尔折射率: 69.8643 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