5,5,8-trimethyl-8-(4-methylpent-3-en-1-yl)-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(14),10,12-triene

• ChemBase编号: 184523
• 分子式: C21H30O2
• 平均质量: 314.4617
• 单一同位素质量: 314.2245802
• SMILES: C12C(c3c(OC1(CCC=C(C)C)C)cccc3)OCC(C2)(C)C
• Canonical SMILES: CC(=CCCC1(C)Oc2ccccc2C2C1CC(C)(C)CO2)C
• InChI: InChI=1S/C21H30O2/c1-15(2)9-8-12-21(5)17-13-20(3,4)14-22-19(17)16-10-6-7-11-18(16)23-21/h6-7,9-11,17,19H,8,12-14H2,1-5H3
• InChIKey: UHJVDICCROGYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,8-trimethyl-8-(4-methylpent-3-en-1-yl)-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-triene
• IUPAC传统名: 5,5,8-trimethyl-8-(4-methylpent-3-en-1-yl)-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(14),10,12-triene

登记号

• PubChem SID: 164240433
• PubChem CID: 2832837

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.267706
• LogD (pH = 7.4): 5.267706
• Log P: 5.267706
• 摩尔折射率: 95.593 cm^3
• 极化性: 37.64321 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds