5-methyl-4-[({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase ID: 187863
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1cc(oc1C)C(=O)O)cc3)CCC2
• Canonical SMILES: Cc1oc(cc1COc1ccc2c(c1)oc(=O)c1c2CCC1)C(=O)O
• InChI: InChI=1S/C19H16O6/c1-10-11(7-17(24-10)18(20)21)9-23-12-5-6-14-13-3-2-4-15(13)19(22)25-16(14)8-12/h5-8H,2-4,9H2,1H3,(H,20,21)
• InChIKey: BRRJIEYERFLKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-[({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylic acid

Database IDs

• PubChem SID: 164243773
• PubChem CID: 2055784

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.623415
• LogD (pH = 7.4): -0.50977015
• Log P: 2.9433403
• Molar Refractivity: 88.8591 cm^3
• Polarizability: 33.630085 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