5-hydroxy-2,2,6-trimethyl-6-[(4E)-4-methyl-5-(4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)pent-4-en-1-yl]-3,6-dihydro-2H-pyran-3-one

• ChemBase编号: 305558
• 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(/CCCC1(C(=CC(=O)C(O1)(C)C)O)C)\C)C
• Canonical SMILES: C/C(=C\C1CC(=CC(=O)O1)C)/CCCC1(C)OC(C)(C)C(=O)C=C1O
• InChI: InChI=1S/C20H28O5/c1-13(9-15-10-14(2)11-18(23)24-15)7-6-8-20(5)17(22)12-16(21)19(3,4)25-20/h9,11-12,15,22H,6-8,10H2,1-5H3/b13-9+
• InChIKey: RLFWQGNVIHSCSI-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2,2,6-trimethyl-6-[(4E)-4-methyl-5-(4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)pent-4-en-1-yl]-3,6-dihydro-2H-pyran-3-one
• IUPAC传统名: 5-hydroxy-2,2,6-trimethyl-6-[(4E)-4-methyl-5-(4-methyl-6-oxo-2,3-dihydropyran-2-yl)pent-4-en-1-yl]pyran-3-one
• 别名: BBP02098

理论计算性质

• Acid pKa: 4.01933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3982427
• LogD (pH = 7.4): 0.741297
• Log P: 3.889175
• 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: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil