3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305588
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(ccc2c(c1)OCC(C2=O)Cc1cc(c(cc1)O)O)O
• Canonical SMILES: Oc1ccc2c(c1)OCC(C2=O)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2
• InChIKey: KCUXSQJYIWEGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 3-Deoxysappanone B

Database IDs

• CAS Number: 113122-54-6

CALCULATED PROPERTIES

• Acid pKa: 7.784323
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5199912
• LogD (pH = 7.4): 2.3718143
• Log P: 2.5222268
• Molar Refractivity: 76.2775 cm^3
• Polarizability: 29.128202 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder