2-(hydroxymethyl)-5-[(3-methoxyphenyl)methoxy]-4H-pyran-4-one

• ChemBase ID: 115964
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c1(c(=O)cc(oc1)CO)OCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)COc1coc(cc1=O)CO
• InChI: InChI=1S/C14H14O5/c1-17-11-4-2-3-10(5-11)8-19-14-9-18-12(7-15)6-13(14)16/h2-6,9,15H,7-8H2,1H3
• InChIKey: ZEWWEQHOZDQDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-[(3-methoxyphenyl)methoxy]-4H-pyran-4-one
• IUPAC Traditional name: 2-(hydroxymethyl)-5-[(3-methoxyphenyl)methoxy]pyran-4-one
• Synonyms: 2-(hydroxymethyl)-5-[(3-methoxybenzyl)oxy]-4H-pyran-4-one

Database IDs

• MDL Number: MFCD21091763
• PubChem SID: 162100892
• PubChem CID: 52903643

CALCULATED PROPERTIES

• Acid pKa: 14.349785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1791472
• LogD (pH = 7.4): 1.1791471
• Log P: 1.1791472
• Molar Refractivity: 71.0927 cm^3
• Polarizability: 26.626987 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.12

Product Information

• Purity: 95%