(1R,2R,4aS,8aS)-1-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol

• ChemBase编号: 305645
• 分子式: C20H36O2
• 平均质量: 308.49864
• 单一同位素质量: 308.27153039
• SMILES: C1CC([C@H]2[C@](C1)([C@H]([C@](CC2)(C)O)CC/C(=C/CO)/C)C)(C)C
• Canonical SMILES: OC/C=C(/CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C
• InChI: InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1
• InChIKey: LEOHDQKUMQKLMP-NUKBDRAPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4aS,8aS)-1-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
• IUPAC传统名: (1R,2R,4aS,8aS)-1-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-ol
• 别名: Labd-13(E)-ene-8alpha,15-diol; Labd-13-ene-8,15-diol

登记号

• CAS号: 10267-31-9

理论计算性质

• Acid pKa: 16.33003
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1917486
• LogD (pH = 7.4): 4.191749
• Log P: 4.191749
• 摩尔折射率: 93.9584 cm^3
• 极化性: 37.120052 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 98.5