8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl propanoate

• ChemBase编号: 218930
• 分子式: C23H22O5
• 平均质量: 378.41778
• 单一同位素质量: 378.1467238
• SMILES: c12c(cc(=O)oc1c1c(cc2OC(=O)CC)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: CCC(=O)Oc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C23H22O5/c1-4-19(24)26-18-13-17-15(10-11-23(2,3)28-17)22-21(18)16(12-20(25)27-22)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
• InChIKey: ZNOCMZFLGYRJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl propanoate
• IUPAC传统名: 8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl propanoate

登记号

• PubChem SID: 164274840
• PubChem CID: 11851101

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5482926
• LogD (pH = 7.4): 4.5482926
• Log P: 4.5482926
• 摩尔折射率: 114.2914 cm^3
• 极化性: 40.63114 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 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