1,3,8-trihydroxy-6-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 304621
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: c12c(C(=O)c3c(C1=O)cc(cc3O)CO)c(cc(c2)O)O
• Canonical SMILES: OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O
• InChI: InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2
• InChIKey: YQHZABGPIPECSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,8-trihydroxy-6-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione
• Synonyms: Citreorosein

Database IDs

• CAS Number: 481-73-2

CALCULATED PROPERTIES

• Acid pKa: 7.2492023
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.5330315
• LogD (pH = 7.4): 2.11343
• Log P: 2.5406604
• Molar Refractivity: 73.9096 cm^3
• Polarizability: 27.64517 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 97.0