methyl 2-{[7-(2-methoxy-2-oxoethoxy)-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl]oxy}acetate

• ChemBase编号: 182483
• 分子式: C18H18O8
• 平均质量: 362.33072
• 单一同位素质量: 362.10016754
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)OC)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1cc(OCC(=O)OC)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H18O8/c1-22-15(19)8-24-10-6-13(25-9-16(20)23-2)17-11-4-3-5-12(11)18(21)26-14(17)7-10/h6-7H,3-5,8-9H2,1-2H3
• InChIKey: KEFMWEOXNSYSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[7-(2-methoxy-2-oxoethoxy)-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[7-(2-methoxy-2-oxoethoxy)-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl]oxy}acetate

登记号

• PubChem SID: 164238393
• PubChem CID: 1567348

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3915597
• LogD (pH = 7.4): 1.3915597
• Log P: 1.3915597
• 摩尔折射率: 87.6203 cm^3
• 极化性: 34.572445 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 8
• 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