methyl 4-acetyl-5-methyl-3aH,6aH-furo[2,3-b]furan-2-carboxylate

• ChemBase编号: 86243
• 分子式: C11H12O5
• 平均质量: 224.20998
• 单一同位素质量: 224.06847348
• SMILES: O1C2C(C(=C1C)C(=O)C)C=C(O2)C(=O)OC
• Canonical SMILES: COC(=O)C1=CC2C(O1)OC(=C2C(=O)C)C
• InChI: InChI=1S/C11H12O5/c1-5(12)9-6(2)15-11-7(9)4-8(16-11)10(13)14-3/h4,7,11H,1-3H3
• InChIKey: ANEOMTWFJPDKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-acetyl-5-methyl-3aH,6aH-furo[2,3-b]furan-2-carboxylate
• IUPAC传统名: methyl 4-acetyl-5-methyl-3aH,6aH-furo[2,3-b]furan-2-carboxylate
• 别名: methyl 4-acetyl-5-methyl-3a,6a-dihydrofuro[2,3-b]furan-2-carboxylate

登记号

• MDL号: MFCD00816767
• PubChem SID: 162073359
• PubChem CID: 2798119

理论计算性质

• Acid pKa: -15.052152
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8384174
• LogD (pH = 7.4): -1.8384156
• Log P: -2.1787946
• 摩尔折射率: 56.7598 cm^3
• 极化性: 21.369886 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true