4-ethynyl-4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-triene

• ChemBase编号: 119322
• 分子式: C17H20O2
• 平均质量: 256.3395
• 单一同位素质量: 256.14632988
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#C)C
• Canonical SMILES: C#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C
• InChI: InChI=1S/C17H20O2/c1-5-17(4)11-10-13-15(19-17)12-8-6-7-9-14(12)18-16(13,2)3/h1,6-9,13,15H,10-11H2,2-4H3
• InChIKey: XJYIHLZPVJZAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethynyl-4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-triene
• IUPAC传统名: 4-ethynyl-4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-triene
• 别名: 2-ethynyl-2,5,5-trimethyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene

登记号

• PubChem SID: 162107499
• PubChem CID: 2832838

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.355491
• LogD (pH = 7.4): 3.355491
• Log P: 3.355491
• 摩尔折射率: 74.8863 cm^3
• 极化性: 29.397186 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds