10-(3-hydroxy-3-methylbut-1-yn-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase编号: 188703
• 分子式: C17H12O4
• 平均质量: 280.27478
• 单一同位素质量: 280.07355886
• SMILES: O1C(=O)c2c3c(C1=O)cccc3c(C#CC(O)(C)C)cc2
• Canonical SMILES: O=C1OC(=O)c2c3c1ccc(c3ccc2)C#CC(O)(C)C
• InChI: InChI=1S/C17H12O4/c1-17(2,20)9-8-10-6-7-13-14-11(10)4-3-5-12(14)15(18)21-16(13)19/h3-7,20H,1-2H3
• InChIKey: REIOAPDEQYXHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(3-hydroxy-3-methylbut-1-yn-1-yl)-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC传统名: 10-(3-hydroxy-3-methylbut-1-yn-1-yl)-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione

登记号

• PubChem SID: 164244613
• PubChem CID: 3818134

理论计算性质

• Acid pKa: 13.697273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8157063
• LogD (pH = 7.4): 2.815706
• Log P: 2.8157063
• 摩尔折射率: 75.32 cm^3
• 极化性: 30.293158 Å^3
• 极化表面积: 63.6 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: Derivatives & analogs of Natural Compounds