1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-4,5-dihydroxy-2-methoxy-7-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 305758
• 分子式: C32H22O10
• 平均质量: 566.51108
• 单一同位素质量: 566.1212969
• SMILES: c12c(C(=O)c3c(C1=O)cc(cc3O)C)c(cc(c2c1c(cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C)OC)OC)O
• Canonical SMILES: COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1c1c(OC)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O)O
• InChI: InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3
• InChIKey: BJHQTGSKKZLDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)-4,5-dihydroxy-2-methoxy-7-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 1-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-4,5-dihydroxy-2-methoxy-7-methylanthracene-9,10-dione
• 别名: 5,7'-Biphyscion; Floribundone 1

登记号

• CAS号: 118555-84-3

理论计算性质

• Acid pKa: 7.000477
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 7.5951242
• LogD (pH = 7.4): 6.857127
• Log P: 7.6086307
• 摩尔折射率: 152.3126 cm^3
• 极化性: 58.249397 Å^3
• 极化表面积: 167.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Orange powder

产品相关信息

• 纯度: 99.0