2-[furan-2-yl(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]-3-hydroxy-6-methyl-4H-pyran-4-one

• ChemBase ID: 228042
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2occc2)c(c(=O)cc(o1)C)O
• Canonical SMILES: Cc1cc(=O)c(c(o1)C(c1oc(C)cc(=O)c1O)c1ccco1)O
• InChI: InChI=1S/C17H14O7/c1-8-6-10(18)14(20)16(23-8)13(12-4-3-5-22-12)17-15(21)11(19)7-9(2)24-17/h3-7,13,20-21H,1-2H3
• InChIKey: JBVUOTVKJABDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[furan-2-yl(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]-3-hydroxy-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 2-[furan-2-yl(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one

Database IDs

• PubChem SID: 164283952
• PubChem CID: 71755160

CALCULATED PROPERTIES

• Acid pKa: 8.416531
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4498401
• LogD (pH = 7.4): 1.4098146
• Log P: 1.450366
• Molar Refractivity: 89.1769 cm^3
• Polarizability: 31.590757 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds