(8R)-8-hydroxy-5,7,7-trimethyl-1H,3H,4H,6H,7H,8H-indeno[5,6-c]pyran-1,6-dione

• ChemBase编号: 306307
• 分子式: C15H16O4
• 平均质量: 260.28514
• 单一同位素质量: 260.10485899
• SMILES: c12c(cc3c(c1C)C(=O)C([C@@H]3O)(C)C)C(=O)OCC2
• Canonical SMILES: O=C1OCCc2c1cc1c(c2C)C(=O)C([C@@H]1O)(C)C
• InChI: InChI=1S/C15H16O4/c1-7-8-4-5-19-14(18)9(8)6-10-11(7)13(17)15(2,3)12(10)16/h6,12,16H,4-5H2,1-3H3/t12-/m1/s1
• InChIKey: QEXKRFPEOUYPOW-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-8-hydroxy-5,7,7-trimethyl-1H,3H,4H,6H,7H,8H-indeno[5,6-c]pyran-1,6-dione
• IUPAC传统名: (8R)-8-hydroxy-5,7,7-trimethyl-3H,4H,8H-indeno[5,6-c]pyran-1,6-dione
• 别名: Pterolactone A

登记号

• CAS号: 74730-10-2

理论计算性质

• Acid pKa: 13.526779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.21744
• LogD (pH = 7.4): 2.2174394
• Log P: 2.21744
• 摩尔折射率: 70.5388 cm^3
• 极化性: 26.790583 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Solid