7,10,12-trihydroxy-5-(3-hydroxy-3-methylbutyl)-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one

• ChemBase编号: 304985
• 分子式: C23H26O7
• 平均质量: 414.44834
• 单一同位素质量: 414.16785317
• SMILES: c12c(c(=O)c3c(o1)c(ccc3O)O)c(c1c(c2O)OC(CC1)(C)C)CCC(C)(C)O
• Canonical SMILES: Oc1c2OC(C)(C)CCc2c(c2c1oc1c(O)ccc(c1c2=O)O)CCC(O)(C)C
• InChI: InChI=1S/C23H26O7/c1-22(2,28)9-7-11-12-8-10-23(3,4)30-19(12)18(27)21-15(11)17(26)16-13(24)5-6-14(25)20(16)29-21/h5-6,24-25,27-28H,7-10H2,1-4H3
• InChIKey: JEGMMISOPFCXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,10,12-trihydroxy-5-(3-hydroxy-3-methylbutyl)-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one
• IUPAC传统名: 7,10,12-trihydroxy-5-(3-hydroxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1,11-dioxatetracen-6-one
• 别名: NPD-N

登记号

• CAS号: N

理论计算性质

• Acid pKa: 8.207799
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 4.3850694
• LogD (pH = 7.4): 4.3222117
• Log P: 4.385914
• 摩尔折射率: 111.4187 cm^3
• 极化性: 42.669735 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder