3-(3,4-dimethoxyphenyl)-1-{6-oxabicyclo[3.1.0]hexan-1-yl}prop-2-en-1-one

• ChemBase编号: 84994
• 分子式: C16H18O4
• 平均质量: 274.31172
• 单一同位素质量: 274.12050906
• SMILES: O1C2(C1CCC2)C(=O)/C=C/c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)C23CCCC3O2)ccc1OC
• InChI: InChI=1S/C16H18O4/c1-18-12-7-5-11(10-13(12)19-2)6-8-14(17)16-9-3-4-15(16)20-16/h5-8,10,15H,3-4,9H2,1-2H3
• InChIKey: VGHKTVMADWRSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-{6-oxabicyclo[3.1.0]hexan-1-yl}prop-2-en-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-{6-oxabicyclo[3.1.0]hexan-1-yl}prop-2-en-1-one
• 别名: 3-(3,4-dimethoxyphenyl)-1-tetrahydro-1aH-cyclopenta[b]oxiren-1-ylprop-2-en-1-one

登记号

• MDL号: MFCD00220484
• PubChem SID: 162072110
• PubChem CID: 5712156

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0027702
• LogD (pH = 7.4): 3.0027702
• Log P: 3.0027702
• 摩尔折射率: 75.544 cm^3
• 极化性: 29.239788 Å^3
• 极化表面积: 48.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true