8-(acetyloxy)-4-(6-bromo-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase编号: 202302
• 分子式: C22H13BrO8
• 平均质量: 485.23782
• 单一同位素质量: 483.97937938
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(c(OC(=O)C)cc2)OC(=O)C)oc(=O)c1
• Canonical SMILES: CC(=O)Oc1c(ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O)OC(=O)C
• InChI: InChI=1S/C22H13BrO8/c1-10(24)28-18-6-4-14-15(9-19(26)31-20(14)21(18)29-11(2)25)16-8-12-7-13(23)3-5-17(12)30-22(16)27/h3-9H,1-2H3
• InChIKey: VPSYLUXAIZXMNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(acetyloxy)-4-(6-bromo-2-oxo-2H-chromen-3-yl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC传统名: 8-(acetyloxy)-4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl acetate

登记号

• PubChem SID: 164258212
• PubChem CID: 1763706

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8920758
• LogD (pH = 7.4): 2.8920758
• Log P: 2.8920758
• 摩尔折射率: 110.6197 cm^3
• 极化性: 42.49757 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 5
• 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