6,7-dihydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 59799
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c12oc(=O)c3c(c1ccc(c2O)O)CCC3
• Canonical SMILES: Oc1ccc2c(c1O)oc(=O)c1c2CCC1
• InChI: InChI=1S/C12H10O4/c13-9-5-4-7-6-2-1-3-8(6)12(15)16-11(7)10(9)14/h4-5,13-14H,1-3H2
• InChIKey: DFXAPFLDYOBSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dihydroxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 6,7-dihydroxy-1H,2H,3H-cyclopenta[c]chromen-4-one
• Synonyms: 6,7-Dihydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

Database IDs

• MDL Number: MFCD02081004
• PubChem SID: 162064562
• PubChem CID: 5348600

CALCULATED PROPERTIES

• Acid pKa: 7.976344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.500579
• LogD (pH = 7.4): 2.4006405
• Log P: 2.5020168
• Molar Refractivity: 56.9483 cm^3
• Polarizability: 21.738117 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false