5-{[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]methyl}furan-2-carboxylic acid

• ChemBase ID: 223693
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCc1oc(C(=O)O)cc1)C)C
• Canonical SMILES: Cc1cc(OCc2ccc(o2)C(=O)O)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H16O6/c1-9-6-14(22-8-12-4-5-13(23-12)17(19)20)16-10(2)11(3)18(21)24-15(16)7-9/h4-7H,8H2,1-3H3,(H,19,20)
• InChIKey: OKUGFHVUQJMROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]methyl}furan-2-carboxylic acid

Database IDs

• PubChem SID: 164279603
• PubChem CID: 49652419

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8371976
• LogD (pH = 7.4): -0.2632731
• Log P: 3.1963587
• Molar Refractivity: 85.8293 cm^3
• Polarizability: 32.51573 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds