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

• ChemBase编号: 305783
• 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/CO)/C)C)C)C
• Canonical SMILES: OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C)\C
• InChI: InChI=1S/C20H32O2/c1-14(8-11-21)6-9-19(4)15(2)7-10-20(5)16(3)12-17(22)13-18(19)20/h8,12,15,18,21H,6-7,9-11,13H2,1-5H3/b14-8+/t15-,18-,19+,20+/m1/s1
• InChIKey: FZJNCAOKSWDFOY-SJRDTMCLSA-N

名称和登记号

名称

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

登记号

• CAS号: 130395-82-3

理论计算性质

• Acid pKa: 16.329967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.281904
• LogD (pH = 7.4): 4.281904
• Log P: 4.281904
• 摩尔折射率: 93.7444 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: Oil