(5E)-8-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-6-methyloct-5-en-2-ol

• ChemBase编号: 205907
• 分子式: C23H40O
• 平均质量: 332.5631
• 单一同位素质量: 332.3079159
• SMILES: [C@]12(C(C(CCC2)(C)C)CCC(=C)[C@H]1CC/C(=C/CCC(O)C)/C)C
• Canonical SMILES: CC(CC/C=C(/CC[C@@H]1C(=C)CCC2[C@@]1(C)CCCC2(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/h9,19-21,24H,2,7-8,10-16H2,1,3-6H3/b17-9+/t19?,20-,21?,23+/m1/s1
• InChIKey: DEFBNRDMYPYCCS-BEIFWBKQSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-8-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-6-methyloct-5-en-2-ol
• IUPAC传统名: (5E)-8-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-ol

登记号

• PubChem SID: 164261817
• PubChem CID: 16401477

理论计算性质

• Acid pKa: 17.80471
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.3091154
• LogD (pH = 7.4): 6.3091154
• Log P: 6.3091154
• 摩尔折射率: 105.8286 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
• 分类: Derivatives & analogs of Natural Compounds