4,9-dimethoxy-7-(pentafluoroethyl)-5H-furo[3,2-g]chromen-5-one

• ChemBase编号: 189357
• 分子式: C15H9F5O5
• 平均质量: 364.220976
• 单一同位素质量: 364.03701449
• SMILES: c12c(oc(C(C(F)(F)F)(F)F)cc2=O)c(c2c(c1OC)cco2)OC
• Canonical SMILES: COc1c2oc(cc(=O)c2c(c2c1occ2)OC)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C15H9F5O5/c1-22-10-6-3-4-24-11(6)13(23-2)12-9(10)7(21)5-8(25-12)14(16,17)15(18,19)20/h3-5H,1-2H3
• InChIKey: OQCOFFPUQSKDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,9-dimethoxy-7-(pentafluoroethyl)-5H-furo[3,2-g]chromen-5-one
• IUPAC传统名: 4,9-dimethoxy-7-(pentafluoroethyl)furo[3,2-g]chromen-5-one

登记号

• PubChem SID: 164245267
• PubChem CID: 1323630

理论计算性质

• Acid pKa: 8.74073
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0141673
• LogD (pH = 7.4): 3.0067613
• Log P: 3.014265
• 摩尔折射率: 74.2442 cm^3
• 极化性: 27.919441 Å^3
• 极化表面积: 57.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds