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

• ChemBase编号: 181509
• 分子式: C25H42O2
• 平均质量: 374.59978
• 单一同位素质量: 374.31848058
• SMILES: [C@]12(C(C(CCC2)(C)C)CCC(=C)C1CC/C(=C/CCC(OC(=O)C)C)/C)C
• Canonical SMILES: CC(OC(=O)C)CC/C=C(/CCC1C(=C)CCC2[C@@]1(C)CCCC2(C)C)\C
• InChI: InChI=1S/C25H42O2/c1-18(10-8-11-20(3)27-21(4)26)12-14-22-19(2)13-15-23-24(5,6)16-9-17-25(22,23)7/h10,20,22-23H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20?,22?,23?,25-/m0/s1
• InChIKey: FCPHMAOZUSIKSS-RKPWMJSISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237419
• PubChem CID: 16395220

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.750241
• LogD (pH = 7.4): 6.750241
• Log P: 6.750241
• 摩尔折射率: 114.9801 cm^3
• 极化性: 45.63565 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 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: Rare Derivatives of Natural Compounds