6-[(1E)-6-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-6-hydroxy-2-methylhept-1-en-1-yl]-4-methyl-5,6-dihydro-2H-pyran-2-one

• ChemBase编号: 304955
• 分子式: C20H28O5
• 平均质量: 348.43332
• 单一同位素质量: 348.193674
• SMILES: C1=C(CC(OC1=O)/C=C(/CCCC(C1=CC(=O)C(O1)(C)C)(C)O)\C)C
• Canonical SMILES: C/C(=C\C1CC(=CC(=O)O1)C)/CCCC(C1=CC(=O)C(O1)(C)C)(O)C
• InChI: InChI=1S/C20H28O5/c1-13(9-15-10-14(2)11-18(22)24-15)7-6-8-20(5,23)17-12-16(21)19(3,4)25-17/h9,11-12,15,23H,6-8,10H2,1-5H3/b13-9+
• InChIKey: BNEONHJMPXMLIV-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1E)-6-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-6-hydroxy-2-methylhept-1-en-1-yl]-4-methyl-5,6-dihydro-2H-pyran-2-one
• IUPAC传统名: 6-[(1E)-6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-en-1-yl]-4-methyl-5,6-dihydropyran-2-one
• 别名: BBP01311

理论计算性质

• Acid pKa: 13.738019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3588758
• LogD (pH = 7.4): 3.3588755
• Log P: 3.3588758
• 摩尔折射率: 98.4339 cm^3
• 极化性: 37.54264 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder