2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 125977
• Molecular Formular: C18H12O6
• Molecular Mass: 324.28428
• Monoisotopic Mass: 324.0633881
• SMILES: c1cc(ccc1C1=C(C(=O)C(=C(C1=O)O)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccc(cc1)O
• InChI: InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H
• InChIKey: FKQQKMGWCJGUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: atromentin
• Synonyms: Atromentin; 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone

Database IDs

• CAS Number: 519-67-5
• PubChem SID: 162220320
• PubChem CID: 99148
• Chemspider ID: 89570
• Wikipedia Title: Atromentin

CALCULATED PROPERTIES

• Acid pKa: 7.441208
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.7109015
• LogD (pH = 7.4): 2.418366
• Log P: 2.7158434
• Molar Refractivity: 87.8296 cm^3
• Polarizability: 32.51171 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true