5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

• ChemBase编号: 305517
• 分子式: C24H26O7
• 平均质量: 426.45904
• 单一同位素质量: 426.16785317
• SMILES: c12c(oc3c(c1=O)c(c1c(c3)OC(C=C1)(C)C)O)cc(c(c2CCC(C)(C)O)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C
• InChI: InChI=1S/C24H26O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h7,9-11,25-26,28H,6,8H2,1-5H3
• InChIKey: BCHPGRIFQLDQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
• IUPAC传统名: 5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-1,11-dioxatetracen-6-one
• 别名: NPD-N; 9-Hydroxycalabaxanthone hydrate

登记号

• CAS号: N

理论计算性质

• Acid pKa: 7.8155055
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.4064126
• LogD (pH = 7.4): 4.2589693
• Log P: 4.4084935
• 摩尔折射率: 116.8636 cm^3
• 极化性: 44.47489 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder