2-(6,6-dimethyl-4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-3-yl)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase编号: 185670
• 分子式: C18H24O4
• 平均质量: 304.38076
• 单一同位素质量: 304.16745925
• SMILES: C12=C(OCC1C1C(=O)CC(CC1=O)(C)C)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1C1COC2=C1C(=O)CC(C2)(C)C
• InChI: InChI=1S/C18H24O4/c1-17(2)5-11(19)15(12(20)6-17)10-9-22-14-8-18(3,4)7-13(21)16(10)14/h10,15H,5-9H2,1-4H3
• InChIKey: GIQGPYDPRLFQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,6-dimethyl-4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-3-yl)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC传统名: 2-(6,6-dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-3-yl)-5,5-dimethylcyclohexane-1,3-dione

登记号

• PubChem SID: 164241580
• PubChem CID: 2882805

理论计算性质

• Acid pKa: 11.788279
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2442474
• LogD (pH = 7.4): 2.24423
• Log P: 2.2442477
• 摩尔折射率: 83.7936 cm^3
• 极化性: 32.38005 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Keto-Enol Tautomers, Conformers
• 分类: Derivatives & analogs of Natural Compounds