2,3,4,5-tetrahydroxy-6H-benzo[7]annulen-6-one

• ChemBase ID: 129184
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: c1cc(=O)c(c2c(c1)cc(c(c2O)O)O)O
• Canonical SMILES: Oc1cc2cccc(=O)c(c2c(c1O)O)O
• InChI: InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
• InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydroxy-6H-benzo[7]annulen-6-one
• IUPAC Traditional name: purpurogallin
• Synonyms: Purpurogalline; 2,3,4,6-Tetrahydroxybenzocyclohepten-5-one; PPG; Purpurogallin

Database IDs

• CAS Number: 569-77-7
• PubChem SID: 162223481
• PubChem CID: 5281571
• Wikipedia Title: Purpurogallin

CALCULATED PROPERTIES

• Acid pKa: 8.107292
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.073698744
• LogD (pH = 7.4): -0.0012922736
• Log P: 0.0787472
• Molar Refractivity: 61.9929 cm^3
• Polarizability: 20.951511 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true