(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-one

• ChemBase编号: 305850
• 分子式: C20H32O2
• 平均质量: 304.46688
• 单一同位素质量: 304.24023026
• SMILES: C1(=O)C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CC[C@](C)(C=C)O)C)C)C
• Canonical SMILES: C=C[C@@](CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C)(O)C
• InChI: InChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14-,17+,18+,19+,20+/m1/s1
• InChIKey: KARUSPOBGJZEMI-SSRYDLFMSA-N

名称和登记号

名称

• IUPAC标准名: (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-one
• IUPAC传统名: (4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
• 别名: Nakamurol B; 2-Oxokolavelool

登记号

• CAS号: 221466-41-7

理论计算性质

• Acid pKa: 18.200533
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4270134
• LogD (pH = 7.4): 4.4270134
• Log P: 4.4270134
• 摩尔折射率: 92.7689 cm^3
• 极化性: 36.33324 Å^3
• 极化表面积: 37.3 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