5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid

• ChemBase编号: 128907
• 分子式: C15H20O5
• 平均质量: 280.3163
• 单一同位素质量: 280.13107374
• SMILES: C/C(=C\C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
• Canonical SMILES: OC(=O)/C=C(/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)\C
• InChI: InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/t13-,14-,15+/m1/s1
• InChIKey: IZGYIFFQBZWOLJ-KFWWJZLASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
• IUPAC传统名: 5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
• 别名: Phaseic acid; Phaseic acid

登记号

• PubChem SID: 162223209
• PubChem CID: 14525182
• 维基百科标题: Phaseic_acid

理论计算性质

• Acid pKa: 4.5256824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07820473
• LogD (pH = 7.4): -1.849404
• Log P: 0.9386962
• 摩尔折射率: 73.8654 cm^3
• 极化性: 28.368092 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true