5-hydroxy-7-methoxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 127360
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: O=c1c2c(oc(c1)C)cc(OC)cc2O
• Canonical SMILES: COc1cc(O)c2c(c1)oc(cc2=O)C
• InChI: InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3
• InChIKey: SUTUBQHKZRNZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methoxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: eugenin
• Synonyms: 5-Hydroxy-7-methoxy-2-methylchromone; Eugenin

Database IDs

• CAS Number: 480-34-2
• PubChem SID: 162221681
• PubChem CID: 10189
• Chemspider ID: 9777
• Wikipedia Title: Eugenin

CALCULATED PROPERTIES

• Acid pKa: 8.582737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0599608
• LogD (pH = 7.4): 2.0329292
• Log P: 2.0603168
• Molar Refractivity: 55.5513 cm^3
• Polarizability: 20.6058 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true