5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 127920
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: COc1ccc(cc1)C1CC(=O)c2c(cc(cc2O1)O)O
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O
• InChI: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3
• InChIKey: HMUJXQRRKBLVOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: isosakuranetin
• Synonyms: 4'-Methylnaringenin; 4'-Methoxy-5,7-dihydroxyflavonone; Isosakuranetin

Database IDs

• CAS Number: 480-43-3
• PubChem SID: 162222237
• PubChem CID: 5118250; 160481
• CHEMBL: 470266
• Wikipedia Title: Isosakuranetin

CALCULATED PROPERTIES

• Acid pKa: 7.921834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9793727
• LogD (pH = 7.4): 2.8676991
• Log P: 2.981002
• Molar Refractivity: 75.7721 cm^3
• Polarizability: 29.194572 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true