2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetic acid

• ChemBase ID: 59753
• Molecular Formular: C15H14O5
• Molecular Mass: 274.26866
• Monoisotopic Mass: 274.08412355
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)O)C
• Canonical SMILES: OC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C15H14O5/c1-8-5-11(19-7-13(16)17)14-9-3-2-4-10(9)15(18)20-12(14)6-8/h5-6H,2-4,7H2,1H3,(H,16,17)
• InChIKey: VCEAHEMKSWXOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetic acid
• IUPAC Traditional name: ({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetic acid
• Synonyms: [(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]-chromen-9-yl)oxy]acetic acid; 2-((7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy)acetic acid; [(7-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]acetic acid

Database IDs

• CAS Number: 307549-54-8
• MDL Number: MFCD02058582
• PubChem SID: 162064516
• PubChem CID: 1990882

CALCULATED PROPERTIES

• Acid pKa: 3.4166372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22122468
• LogD (pH = 7.4): -1.105769
• Log P: 2.292881
• Molar Refractivity: 70.5755 cm^3
• Polarizability: 27.183992 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false