(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

• ChemBase编号: 129193
• 分子式: C21H28O3
• 平均质量: 328.44522
• 单一同位素质量: 328.20384476
• SMILES: CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C)C/C=C\C=C
• Canonical SMILES: C=C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C
• InChI: InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1
• InChIKey: ROVGZAWFACYCSP-VUMXUWRFSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
• IUPAC传统名: pyrethrins
• 别名: Pyrethrin I

登记号

• PubChem SID: 162223490
• PubChem CID: 5281045
• 维基百科标题: Pyrethrin_I

理论计算性质

• Acid pKa: 18.088144
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.583406
• LogD (pH = 7.4): 4.583406
• Log P: 4.583406
• 摩尔折射率: 99.0286 cm^3
• 极化性: 37.826893 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true