4-(2,4-dihydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydrofuran-2-one

• ChemBase ID: 306336
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(cc(c(cc1)C1=CC(=O)OC1Cc1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)CC1OC(=O)C=C1c1ccc(cc1O)O
• InChI: InChI=1S/C17H14O5/c18-11-3-1-10(2-4-11)7-16-14(9-17(21)22-16)13-6-5-12(19)8-15(13)20/h1-6,8-9,16,18-20H,7H2
• InChIKey: AYXZYYUMEUUTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dihydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-(2,4-dihydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]-5H-furan-2-one
• Synonyms: Puerol A

Database IDs

• CAS Number: 152784-32-2

CALCULATED PROPERTIES

• Acid pKa: 7.4370165
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2097306
• LogD (pH = 7.4): 2.929326
• Log P: 3.2147195
• Molar Refractivity: 80.6049 cm^3
• Polarizability: 30.819788 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder