(5Z)-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-6-methyloct-5-en-2-one

• ChemBase编号: 182681
• 分子式: C23H38O
• 平均质量: 330.54722
• 单一同位素质量: 330.29226584
• SMILES: [C@@]12(C(CC=C(C1CC/C(=C\CCC(=O)C)/C)C)C(CCC2)(C)C)C
• Canonical SMILES: CC(=O)CC/C=C(\CCC1C(=CCC2[C@]1(C)CCCC2(C)C)C)/C
• InChI: InChI=1S/C23H38O/c1-17(9-7-10-19(3)24)11-13-20-18(2)12-14-21-22(4,5)15-8-16-23(20,21)6/h9,12,20-21H,7-8,10-11,13-16H2,1-6H3/b17-9-/t20?,21?,23-/m1/s1
• InChIKey: OMUMQXPIWUEEEG-HRYQDYFSSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
• IUPAC传统名: (5Z)-8-[(8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one

登记号

• PubChem SID: 164238591
• PubChem CID: 16395508

理论计算性质

• Acid pKa: 19.598763
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.280669
• LogD (pH = 7.4): 6.280669
• Log P: 6.280669
• 摩尔折射率: 105.7701 cm^3
• 极化性: 41.28731 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds