ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(furan-2-carbonyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 199492
• 分子式: C25H18O9
• 平均质量: 462.40502
• 单一同位素质量: 462.09508216
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1occc1)C(=O)OCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc2c(c1)OCCO2)OC(=O)c1ccco1
• InChI: InChI=1S/C25H18O9/c1-2-29-25(28)23-21(14-5-8-17-20(12-14)32-11-10-31-17)22(26)16-7-6-15(13-19(16)34-23)33-24(27)18-4-3-9-30-18/h3-9,12-13H,2,10-11H2,1H3
• InChIKey: NYGYUGCGMDJUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(furan-2-carbonyloxy)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(furan-2-carbonyloxy)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164255402
• PubChem CID: 1280444

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9360447
• LogD (pH = 7.4): 3.9360447
• Log P: 3.9360447
• 摩尔折射率: 117.7144 cm^3
• 极化性: 44.99491 Å^3
• 极化表面积: 110.5 Å^2
• 可自由旋转的化学键: 7
• 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