1,2,3,5,6,7-hexahydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 129333
• Molecular Formular: C14H8O8
• Molecular Mass: 304.20852
• Monoisotopic Mass: 304.02191722
• SMILES: c1c2c(c(c(c1O)O)O)C(=O)c1cc(c(c(c1C2=O)O)O)O
• Canonical SMILES: O=C1c2cc(O)c(c(c2C(=O)c2c1c(O)c(c(c2)O)O)O)O
• InChI: InChI=1S/C14H8O8/c15-5-1-3-7(13(21)11(5)19)10(18)4-2-6(16)12(20)14(22)8(4)9(3)17/h1-2,15-16,19-22H
• InChIKey: NEIMTOOWBACOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,5,6,7-hexahydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: rufigallol
• Synonyms: Rufigallic acid; 1,2,3,5,6,7-Hexahydroxy-9,10-anthraquinone; 1,2,3,5,6,7-Hexahydroxyanthracene-9,10-dione; Rufigallol

Database IDs

• CAS Number: 82-12-2
• PubChem SID: 162223627
• PubChem CID: 65737
• Wikipedia Title: Rufigallol

CALCULATED PROPERTIES

• Acid pKa: -8.326633
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 2.365669
• LogD (pH = 7.4): 1.2232729
• Log P: 2.397314
• Molar Refractivity: 73.0364 cm^3
• Polarizability: 27.153467 Å^3
• Polar Surface Area: 155.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false