2-acetyl-6-[(5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

• ChemBase编号: 305509
• 分子式: C21H24O8
• 平均质量: 404.41046
• 单一同位素质量: 404.14711773
• SMILES: C1(=C(C(C(=C(C1=O)C(=O)C)O)(C)C)O)CC1=C(C(C(=C(C1=O)C(=O)C)O)(C)C)O
• Canonical SMILES: CC(=O)C1=C(O)C(C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O)(C)C
• InChI: InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h26-29H,7H2,1-6H3
• InChIKey: ZNHQGDRCJLCCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-6-[(5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
• IUPAC传统名: 2-acetyl-6-[(5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxocyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
• 别名: Albaspidin AA

登记号

• CAS号: 3570-40-9

理论计算性质

• Acid pKa: 3.179921
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.0194151
• LogD (pH = 7.4): -8.359314
• Log P: 1.174971
• 摩尔折射率: 108.0464 cm^3
• 极化性: 39.864994 Å^3
• 极化表面积: 149.2 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