1,7-dihydroxy-2,3,8-trimethoxy-6-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 798632
• 分子式: C18H16O7
• 平均质量: 344.31544
• 单一同位素质量: 344.08960285
• SMILES: c1(c(cc2C(=O)c3cc(c(c(c3C(=O)c2c1OC)O)OC)OC)C)O
• Canonical SMILES: COc1c(OC)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1OC)O)C
• InChI: InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3
• InChIKey: CFLNHFUPWNRWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dihydroxy-2,3,8-trimethoxy-6-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione
• 别名: 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione

登记号

• CAS号: 70588-05-5

理论计算性质

• Acid pKa: 8.156391
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.001033
• LogD (pH = 7.4): 2.9303129
• Log P: 3.001983
• 摩尔折射率: 89.5436 cm^3
• 极化性: 33.911858 Å^3
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%