ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 227147
• 分子式: C22H18O7
• 平均质量: 394.37412
• 单一同位素质量: 394.10525292
• SMILES: c12c(OC(C2c2cc3c(OCCO3)cc2)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc3c(c1)OCCO3)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H18O7/c1-2-25-22(24)20-17(12-7-8-15-16(11-12)27-10-9-26-15)18-19(29-20)13-5-3-4-6-14(13)28-21(18)23/h3-8,11,17,20H,2,9-10H2,1H3
• InChIKey: RRGZNDGCYYCIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164283057
• PubChem CID: 71754281

理论计算性质

• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2692087
• LogD (pH = 7.4): 2.2692087
• Log P: 2.2692087
• 摩尔折射率: 101.6892 cm^3
• 极化性: 39.57846 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds