2-[3-(acetyloxy)-4-methoxyphenyl]-3,5,7-trimethoxy-4-oxo-4H-chromen-6-yl acetate

• ChemBase编号: 192256
• 分子式: C23H22O10
• 平均质量: 458.41478
• 单一同位素质量: 458.1212969
• SMILES: c12c(=O)c(c(oc2cc(c(c1OC)OC(=O)C)OC)c1cc(OC(=O)C)c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC(=O)C)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC(=O)C
• InChI: InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3
• InChIKey: FWZKNPRCZCUJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(acetyloxy)-4-methoxyphenyl]-3,5,7-trimethoxy-4-oxo-4H-chromen-6-yl acetate
• IUPAC传统名: 2-[3-(acetyloxy)-4-methoxyphenyl]-3,5,7-trimethoxy-4-oxochromen-6-yl acetate

登记号

• PubChem SID: 164248166
• PubChem CID: 1269246

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.5748963
• LogD (pH = 7.4): 1.5748963
• Log P: 1.5748963
• 摩尔折射率: 115.3442 cm^3
• 极化性: 44.35178 Å^3
• 极化表面积: 115.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds