3-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 216247
• Molecular Formular: C14H10O5
• Molecular Mass: 258.2262
• Monoisotopic Mass: 258.05282342
• SMILES: c1(C2OC(=O)c3c2cccc3)c(=O)oc(cc1O)C
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C14H10O5/c1-7-6-10(15)11(14(17)18-7)12-8-4-2-3-5-9(8)13(16)19-12/h2-6,12,15H,1H3
• InChIKey: QAZVXPXMQNEPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164272157
• PubChem CID: 54677386

CALCULATED PROPERTIES

• Acid pKa: 6.677942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7422504
• LogD (pH = 7.4): 0.97335577
• Log P: 1.7701552
• Molar Refractivity: 67.9855 cm^3
• Polarizability: 25.286547 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds