2-{4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetic acid

• ChemBase ID: 197432
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(c(c(c(c1C)C)C)C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C25H28O5/c1-12-13(2)15(4)21(16(5)14(12)3)11-29-22-9-8-19-17(6)20(10-23(26)27)25(28)30-24(19)18(22)7/h8-9H,10-11H2,1-7H3,(H,26,27)
• InChIKey: YALFTHUYDYBKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {4,8-dimethyl-2-oxo-7-[(pentamethylphenyl)methoxy]chromen-3-yl}acetic acid

Database IDs

• PubChem SID: 164253342
• PubChem CID: 1751094

CALCULATED PROPERTIES

• Acid pKa: 3.6120317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.366212
• LogD (pH = 7.4): 2.9111588
• Log P: 6.249962
• Molar Refractivity: 117.7771 cm^3
• Polarizability: 44.42681 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds