5-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase ID: 187704
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1oc(C(=O)O)cc1)CCC3
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H16O6/c1-10-15(23-9-11-5-7-16(24-11)18(20)21)8-6-13-12-3-2-4-14(12)19(22)25-17(10)13/h5-8H,2-4,9H2,1H3,(H,20,21)
• InChIKey: ABKKIHXIMHPKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylic acid

Database IDs

• PubChem SID: 164243614
• PubChem CID: 808243

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8180404
• LogD (pH = 7.4): -0.28243032
• Log P: 3.1772013
• Molar Refractivity: 88.6281 cm^3
• Polarizability: 33.63169 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