5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one

• ChemBase编号: 305380
• 分子式: C24H24O6
• 平均质量: 408.44376
• 单一同位素质量: 408.15728849
• SMILES: c12c(oc3c(c1=O)c(c1c(c3)OC(C=C1)(C)C)O)cc(c(c2CC=C(C)C)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C
• InChI: InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3
• InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one
• IUPAC传统名: 9-hydroxycalabaxanthone
• 别名: 9-Hydroxycalabaxanthone

登记号

• CAS号: 35349-68-9

理论计算性质

• Acid pKa: 7.6914277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.471262
• LogD (pH = 7.4): 5.282961
• Log P: 5.4740286
• 摩尔折射率: 115.8775 cm^3
• 极化性: 43.66509 Å^3
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder