8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

• ChemBase ID: 125518
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: COc1cc(O)c2C(=O)OC(C)Cc2c1
• Canonical SMILES: COc1cc2CC(C)OC(=O)c2c(c1)O
• InChI: InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3
• InChIKey: AIFNAMVERSBWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
• IUPAC Traditional name: 6-methoxymellein
• Synonyms: 3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin; 6-Methoxymellein

Database IDs

• CAS Number: 13410-15-6
• PubChem SID: 162219868
• PubChem CID: 93040
• Chemspider ID: 83993
• Wikipedia Title: 6-Methoxymellein

CALCULATED PROPERTIES

• Acid pKa: 9.558201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.421912
• LogD (pH = 7.4): 2.4189682
• Log P: 2.4219496
• Molar Refractivity: 54.2558 cm^3
• Polarizability: 20.860014 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true