3,5-dihydroxy-2-methyl-4H-pyran-4-one

• ChemBase ID: 125491
• Molecular Formular: C6H6O4
• Molecular Mass: 142.10944
• Monoisotopic Mass: 142.02660867
• SMILES: Cc1occ(O)c(=O)c1O
• Canonical SMILES: Cc1occ(c(=O)c1O)O
• InChI: InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3
• InChIKey: SSSNQLHKSUJJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-methyl-4H-pyran-4-one
• IUPAC Traditional name: 5-hydroxymaltol
• Synonyms: 3,5-Dihydroxy-2-methyl-4H-pyran-4-one; 5-Hydroxymaltol

Database IDs

• CAS Number: 1073-96-7
• PubChem SID: 162219841
• PubChem CID: 70627
• Chemspider ID: 63795
• Wikipedia Title: 5-Hydroxymaltol

CALCULATED PROPERTIES

• Acid pKa: 8.36615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29901308
• LogD (pH = 7.4): 0.2550247
• Log P: 0.29960358
• Molar Refractivity: 35.6894 cm^3
• Polarizability: 12.693242 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true