2-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase编号: 220637
• 分子式: C23H20O7
• 平均质量: 408.4007
• 单一同位素质量: 408.12090298
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc2c(c(c1)OC)OCCO2)C)C
• Canonical SMILES: COc1cc(cc2c1OCCO2)C1CC(=O)c2c(O1)c1c(C)cc(=O)oc1cc2C
• InChI: InChI=1S/C23H20O7/c1-11-6-16-21(12(2)7-19(25)29-16)23-20(11)14(24)10-15(30-23)13-8-17(26-3)22-18(9-13)27-4-5-28-22/h6-9,15H,4-5,10H2,1-3H3
• InChIKey: QTILKYQQUZBNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC传统名: 2-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-5,10-dimethyl-2H,3H-pyrano[2,3-f]chromene-4,8-dione

登记号

• PubChem SID: 164276547
• PubChem CID: 42648635

理论计算性质

• Acid pKa: 14.432292
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0741951
• LogD (pH = 7.4): 3.0741951
• Log P: 3.0741951
• 摩尔折射率: 107.5815 cm^3
• 极化性: 41.294353 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 2
• 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