hexahydroxy-2,3-dihydronaphthalene-2,3-dione

• ChemBase ID: 127679
• Molecular Formular: C10H6O8
• Molecular Mass: 254.14984
• Monoisotopic Mass: 254.00626715
• SMILES: O=C1C(=c2c(=C(O)C1=O)c(O)c(O)c(O)c2O)O
• Canonical SMILES: O=C1C(=O)C(=c2c(=C1O)c(O)c(c(c2O)O)O)O
• InChI: InChI=1S/C10H6O8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h11-15,17H
• InChIKey: PMIIXSYQVXRADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydroxy-2,3-dihydronaphthalene-2,3-dione
• IUPAC Systematic name: Hexahydroxy-2,3-dihydronaphthalene-2,3-dione
• IUPAC Traditional name: hexahydroxynaphthalene-2,3-dione
• Synonyms: Hexahydroxynaphthalene-2,3-dione; Hexahydroxy-2,3-naphthalenedione

Database IDs

• PubChem SID: 162221997
• PubChem CID: 9816469
• Chemspider ID: 7992219
• Wikipedia Title: Hexahydroxy-2,3-naphthalenedione

CALCULATED PROPERTIES

• Acid pKa: 5.2621746
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -2.6399748
• LogD (pH = 7.4): -4.358124
• Log P: -2.2039201
• Molar Refractivity: 60.88 cm^3
• Polarizability: 20.953884 Å^3
• Polar Surface Area: 155.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false