3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid

• ChemBase编号: 305178
• 分子式: C22H28O6
• 平均质量: 388.45412
• 单一同位素质量: 388.18858862
• SMILES: c12c(c(c3c(c1C(CCC)CC(=O)O)O[C@@H]([C@H](C3=O)C)C)O)C=CC(O2)(C)C
• Canonical SMILES: CCCC(c1c2O[C@H](C)[C@H](C(=O)c2c(c2c1OC(C)(C)C=C2)O)C)CC(=O)O
• InChI: InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12-,13?/m1/s1
• InChIKey: JZWLSXINEVHWEP-ZNRZSNADSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2H,3H,4H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid
• IUPAC传统名: 3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7H,8H-pyrano[3,2-g]chromen-10-yl]hexanoic acid
• 别名: Isoapetalic acid

登记号

• CAS号: 34366-34-2

理论计算性质

• Acid pKa: 3.9893425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2565734
• LogD (pH = 7.4): 1.5824833
• Log P: 4.7766566
• 摩尔折射率: 106.0911 cm^3
• 极化性: 40.716263 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder