5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase编号: 107871
• 分子式: C33H24O10
• 平均质量: 580.53766
• 单一同位素质量: 580.13694697
• SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(O)cc2O)c1c(OC)ccc(c1)c1cc(=O)c2c(o1)cc(OC)cc2O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC
• InChI: InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3
• InChIKey: YCXRBCHEOFVYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: sciadopitysin
• 别名: Sciadopitysin; SCIADOPITYSIN

登记号

• CAS号: 521-34-6
• PubChem SID: 162106093
• PubChem CID: 5281696

理论计算性质

• Acid pKa: 6.2270675
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): 5.4500175
• LogD (pH = 7.4): 4.011515
• Log P: 5.52504
• 摩尔折射率: 158.3529 cm^3
• 极化性: 60.53728 Å^3
• 极化表面积: 140.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder

产品相关信息

• 纯度: 96.0

详细说明

MP Biomedicals - 05205283

MP Biomedicals Rare Chemical collection