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

• ChemBase ID: 305204
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(cc(c2c(c1)OCC(C2=O)Cc1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)CC1COc2c(C1=O)c(O)cc(c2)O
• InChI: InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2
• InChIKey: FIASLUPJXGTCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5,7-Dihydroxy-3-(4-hydroxybenzyl)chroman-4-one; 4'-Demethyl-3,9-dihydroeucomin

Database IDs

• CAS Number: 107585-77-3

CALCULATED PROPERTIES

• Acid pKa: 7.856363
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1703327
• LogD (pH = 7.4): 3.0413775
• Log P: 3.1722267
• Molar Refractivity: 76.2775 cm^3
• Polarizability: 29.129395 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder