(2S)-7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 125730
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: O=C1c2c(O[C@H](c3ccccc3)C1)cc(O)cc2OC
• Canonical SMILES: COc1cc(O)cc2c1C(=O)C[C@H](O2)c1ccccc1
• InChI: InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1
• InChIKey: QQQCWVDPMPFUGF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: alpinetin
• Synonyms: Alpinetin; Alpinetin

Database IDs

• CAS Number: 36052-37-6
• PubChem SID: 162220080
• PubChem CID: 154279
• CHEBI ID: 449909
• CHEMBL: 537954
• Chemspider ID: 135938
• Wikipedia Title: Alpinetin

CALCULATED PROPERTIES

• Acid pKa: 7.8572187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6326773
• LogD (pH = 7.4): 2.505657
• Log P: 2.6345675
• Molar Refractivity: 73.7912 cm^3
• Polarizability: 28.569233 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• Safety Statements: R