3,6-dihydroxy-1-methoxy-2-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 305642
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1c(cc2c(c1)C(=O)c1c(C2=O)cc(c(c1OC)C)O)O
• Canonical SMILES: COc1c2c(cc(c1C)O)C(=O)c1c(C2=O)ccc(c1)O
• InChI: InChI=1S/C16H12O5/c1-7-12(18)6-11-13(16(7)21-2)15(20)9-4-3-8(17)5-10(9)14(11)19/h3-6,17-18H,1-2H3
• InChIKey: FDRWSVGPMGRFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dihydroxy-1-methoxy-2-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 3,6-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
• Synonyms: Rubianthraquinone

Database IDs

• CAS Number: 644967-44-2

CALCULATED PROPERTIES

• Acid pKa: 7.155348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.65786
• LogD (pH = 7.4): 2.1573231
• Log P: 2.6673255
• Molar Refractivity: 76.6172 cm^3
• Polarizability: 28.8202 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder