(3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305203
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(cc(c2c(c1)OC/C(=C\c1ccc(cc1)O)/C2=O)O)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/1\COc2c(C1=O)c(O)cc(c2)O
• InChI: InChI=1S/C16H12O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-7,17-19H,8H2/b10-5+
• InChIKey: PKCWSPYCHMNVKB-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-2H-1-benzopyran-4-one
• Synonyms: 5,7-Dihydroxy-3-(4- hydroxybenzylidene)chroman-4-one; 4'-Demethyleucomin

Database IDs

• CAS Number: 34818-83-2

CALCULATED PROPERTIES

• Acid pKa: 7.9004464
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1036024
• LogD (pH = 7.4): 2.983864
• Log P: 3.1053145
• Molar Refractivity: 77.1534 cm^3
• Polarizability: 28.952948 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder