(2S)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-3,4'-dione

• ChemBase编号: 165669
• 分子式: C17H15ClO6
• 平均质量: 350.7504
• 单一同位素质量: 350.05571588
• SMILES: c1c(c(c2c(c1OC)C(=O)[C@]1(O2)C(=CC(=O)C=C1OC)C)Cl)OC
• Canonical SMILES: COC1=CC(=O)C=C([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C
• InChI: InChI=1S/C17H15ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h5-7H,1-4H3/t17-/m0/s1
• InChIKey: ISLYVROQSJYFAZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-3,4'-dione
• IUPAC传统名: (2S)-7-chloro-2',4,6-trimethoxy-6'-methylspiro[1-benzofuran-2,1'-cyclohexane]-2',5'-diene-3,4'-dione
• 别名: (1'S)-7-Chloro-2',4,6-trimethoxy-6'-methylspiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-3,4'-dione; Amudene; Dehydrogriseofulvin; (-)-Dehydro Griseofulvin

登记号

• CAS号: 3573-90-8
• PubChem SID: 162259802
• PubChem CID: 3082005

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2042568
• LogD (pH = 7.4): 2.2042568
• Log P: 2.2042568
• 摩尔折射率: 88.5956 cm^3
• 极化性: 33.508877 Å^3
• 极化表面积: 71.06 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

• 溶解度: Acetone; Chloroform; DMSO
• 外观: Pale Brown Solid
• 熔点: 274-276°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D229940

An impurity of Griseofulvin (G787500).

参考文献

• Oda, T., et al.: Chem. Pharma. Bull., 34, 858 (1986)