6-acetyl-5-hydroxy-2-methoxy-7-methyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 305531
• Molecular Formular: C14H12O5
• Molecular Mass: 260.24208
• Monoisotopic Mass: 260.06847348
• SMILES: c1(c(c(c2c(c1)C(=O)C(=CC2=O)OC)O)C(=O)C)C
• Canonical SMILES: COC1=CC(=O)c2c(C1=O)cc(c(c2O)C(=O)C)C
• InChI: InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3
• InChIKey: SSHJHOVVYKCJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-5-hydroxy-2-methoxy-7-methyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 6-acetyl-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione
• Synonyms: 2-Methoxystypandrone

Database IDs

• CAS Number: 85122-21-0

CALCULATED PROPERTIES

• Acid pKa: 8.031096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1547267
• LogD (pH = 7.4): 2.0657003
• Log P: 2.1559913
• Molar Refractivity: 70.3267 cm^3
• Polarizability: 25.52836 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Red powder