7,7-dimethyl-4-(2-methylpropyl)-3,8-dioxatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene

• ChemBase编号: 180772
• 分子式: C17H24O2
• 平均质量: 260.37126
• 单一同位素质量: 260.17763001
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CC(O2)CC(C)C
• Canonical SMILES: CC(CC1CC2C(O1)c1ccccc1OC2(C)C)C
• InChI: InChI=1S/C17H24O2/c1-11(2)9-12-10-14-16(18-12)13-7-5-6-8-15(13)19-17(14,3)4/h5-8,11-12,14,16H,9-10H2,1-4H3
• InChIKey: SAYNSLVBCCNEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-4-(2-methylpropyl)-3,8-dioxatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene
• IUPAC传统名: 7,7-dimethyl-4-(2-methylpropyl)-3,8-dioxatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene

登记号

• PubChem SID: 164236682
• PubChem CID: 2832857

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0131807
• LogD (pH = 7.4): 4.0131807
• Log P: 4.0131807
• 摩尔折射率: 76.4891 cm^3
• 极化性: 30.498869 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds