3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)(5-methylfuran-2-yl)methyl]-6-methyl-4H-pyran-4-one

• ChemBase ID: 227495
• Molecular Formular: C18H16O7
• Molecular Mass: 344.31544
• Monoisotopic Mass: 344.08960285
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2oc(cc2)C)c(c(=O)cc(o1)C)O
• Canonical SMILES: Cc1ccc(o1)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C18H16O7/c1-8-4-5-13(23-8)14(17-15(21)11(19)6-9(2)24-17)18-16(22)12(20)7-10(3)25-18/h4-7,14,21-22H,1-3H3
• InChIKey: XJVRWAWOVHMTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)(5-methylfuran-2-yl)methyl]-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)(5-methylfuran-2-yl)methyl]-6-methylpyran-4-one

Database IDs

• PubChem SID: 164283405
• PubChem CID: 71754626

CALCULATED PROPERTIES

• Acid pKa: 8.499294
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6494926
• LogD (pH = 7.4): 1.6162385
• Log P: 1.6499274
• Molar Refractivity: 94.3266 cm^3
• Polarizability: 33.345062 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