(5E)-8-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-6-methyloct-5-en-2-ol

• ChemBase编号: 185181
• 分子式: C23H40O
• 平均质量: 332.5631
• 单一同位素质量: 332.3079159
• SMILES: C12(C(CC=C(C1CC/C(=C/CCC(O)C)/C)C)C(CCC2)(C)C)C
• Canonical SMILES: CC(CC/C=C(/CCC1C(=CCC2C1(C)CCCC2(C)C)C)\C)O
• InChI: InChI=1S/C23H40O/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/h9,12,19-21,24H,7-8,10-11,13-16H2,1-6H3/b17-9+
• InChIKey: OMRDSKNXJYXBEL-RQZCQDPDSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-8-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-6-methyloct-5-en-2-ol
• IUPAC传统名: (5E)-8-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-6-methyloct-5-en-2-ol

登记号

• PubChem SID: 164241091
• PubChem CID: 5362875

理论计算性质

• Acid pKa: 17.80471
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.2511816
• LogD (pH = 7.4): 6.2511816
• Log P: 6.2511816
• 摩尔折射率: 106.9011 cm^3
• 极化性: 41.839046 Å^3
• 极化表面积: 20.23 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