3-hydroxy-6-methyl-2H,3H,4H-furo[3,2-c]pyran-4-one

• ChemBase ID: 39766
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c12c(cc(oc1=O)C)OCC2O
• Canonical SMILES: Cc1cc2OCC(c2c(=O)o1)O
• InChI: InChI=1S/C8H8O4/c1-4-2-6-7(8(10)12-4)5(9)3-11-6/h2,5,9H,3H2,1H3
• InChIKey: KLEPYAZHRXGNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-methyl-2H,3H,4H-furo[3,2-c]pyran-4-one
• IUPAC Traditional name: 3-hydroxy-6-methyl-2H,3H-furo[3,2-c]pyran-4-one
• Synonyms: 3-Hydroxy-6-methyl-2,3-dihydro-4H-furo[3,2-c]pyran-4-one

Database IDs

• CAS Number: 57053-18-6
• MDL Number: MFCD01443822
• PubChem SID: 161003073
• PubChem CID: 2765742

CALCULATED PROPERTIES

• Acid pKa: 13.417278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3350695
• LogD (pH = 7.4): -0.33506992
• Log P: -0.3350695
• Molar Refractivity: 42.3911 cm^3
• Polarizability: 15.691654 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%