1,3-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 125126
• Molecular Formular: C14H8O4
• Molecular Mass: 240.21092
• Monoisotopic Mass: 240.04225874
• SMILES: O=C1c2ccccc2C(=O)c2c1cc(O)cc2O
• Canonical SMILES: Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
• InChIKey: WPWWKBNOXTZDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: purpuro
• Synonyms: Purpuroxanthin; Xanthopurpurin; 1,3-Dihydroxyanthraquinone

Database IDs

• CAS Number: 518-83-2
• PubChem SID: 162219476
• PubChem CID: 196978
• CHEBI ID: 37502
• CHEMBL: 372711
• Chemspider ID: 170598
• Wikipedia Title: 1,3-Dihydroxyanthraquinone

CALCULATED PROPERTIES

• Acid pKa: 7.4280276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9565177
• LogD (pH = 7.4): 2.6769319
• Log P: 2.9615755
• Molar Refractivity: 65.1128 cm^3
• Polarizability: 24.522139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true