methyl 5-[({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

• ChemBase编号: 185544
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1oc(C(=O)OC)cc1)cc3)CCCC2
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H18O6/c1-23-20(22)17-9-7-13(25-17)11-24-12-6-8-15-14-4-2-3-5-16(14)19(21)26-18(15)10-12/h6-10H,2-5,11H2,1H3
• InChIKey: HHQUJDPGJKMZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

登记号

• PubChem SID: 164241454
• PubChem CID: 2914012

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4542427
• LogD (pH = 7.4): 3.4542427
• Log P: 3.4542427
• 摩尔折射率: 92.957 cm^3
• 极化性: 35.779842 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds