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

• ChemBase ID: 216593
• Molecular Formular: C14H10O6
• Molecular Mass: 274.2256
• Monoisotopic Mass: 274.04773804
• SMILES: c1(C2OC(=O)c3c2cccc3)c(c(=O)cc(o1)CO)O
• Canonical SMILES: OCc1cc(=O)c(c(o1)C1OC(=O)c2c1cccc2)O
• InChI: InChI=1S/C14H10O6/c15-6-7-5-10(16)11(17)13(19-7)12-8-3-1-2-4-9(8)14(18)20-12/h1-5,12,15,17H,6H2
• InChIKey: GUXRDSNGWRRMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272503
• PubChem CID: 16406872

CALCULATED PROPERTIES

• Acid pKa: 8.371768
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.760392
• LogD (pH = 7.4): 0.7169522
• Log P: 0.76097494
• Molar Refractivity: 70.6753 cm^3
• Polarizability: 25.955376 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds