(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol

• ChemBase编号: 305865
• 分子式: C20H34O2
• 平均质量: 306.48276
• 单一同位素质量: 306.25588033
• SMILES: [C@H]1(C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CC[C@](C)(C=C)O)C)C)C)O
• Canonical SMILES: C=C[C@@](CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1C[C@H](O)C=C2C)C)(O)C
• InChI: InChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
• InChIKey: YBIQUOCNAHKKPT-QIXFSGBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-ol
• IUPAC传统名: (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
• 别名: 2β-Hydroxykolavelool

登记号

• CAS号: 221466-42-8

理论计算性质

• Acid pKa: 17.860903
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0156746
• LogD (pH = 7.4): 4.015675
• Log P: 4.015675
• 摩尔折射率: 93.6663 cm^3
• 极化性: 36.882977 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