(3S,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 305768
• 分子式: C13H14O5
• 平均质量: 250.24726
• 单一同位素质量: 250.08412355
• SMILES: c1c(cc2c(c1O)C(=O)C[C@]([C@@H]2C(=O)C)(C)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)[C@@H](C(=O)C)[C@@](CC2=O)(C)O
• InChI: InChI=1S/C13H14O5/c1-6(14)12-8-3-7(15)4-9(16)11(8)10(17)5-13(12,2)18/h3-4,12,15-16,18H,5H2,1-2H3/t12-,13+/m1/s1
• InChIKey: QDNOAZOXGLUUEB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: (3S,4R)-4-acetyl-3,6,8-trihydroxy-3-methyl-2,4-dihydronaphthalen-1-one
• 别名: 4-(cis)-Acetyl-3,6,8-trihydroxy-3- methyldihydronaphthalenone

登记号

• CAS号: 263368-92-9

理论计算性质

• Acid pKa: 7.7315655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0795141
• LogD (pH = 7.4): 0.9158563
• Log P: 1.0820371
• 摩尔折射率: 64.0792 cm^3
• 极化性: 24.51128 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder