5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one

• ChemBase ID: 127361
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: O=c1c2c(O)c(c(OC)cc2oc(c1)C)C
• Canonical SMILES: COc1cc2oc(C)cc(=O)c2c(c1C)O
• InChI: InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3
• InChIKey: RGTSAUBIQAKKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one
• IUPAC Traditional name: eugenitin
• Synonyms: Eugenitin

Database IDs

• CAS Number: 480-12-6
• PubChem SID: 162221682
• PubChem CID: 3083581
• Chemspider ID: 2340764
• Wikipedia Title: Eugenitin

CALCULATED PROPERTIES

• Acid pKa: 8.971164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5735924
• LogD (pH = 7.4): 2.562322
• Log P: 2.573738
• Molar Refractivity: 60.5925 cm^3
• Polarizability: 22.365498 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true