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

• ChemBase ID: 228032
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c1(c(c(=O)cc(o1)C)O)C(c1c(c(=O)cc(o1)C)O)c1ccccc1
• Canonical SMILES: Cc1cc(=O)c(c(o1)C(c1oc(C)cc(=O)c1O)c1ccccc1)O
• InChI: InChI=1S/C19H16O6/c1-10-8-13(20)16(22)18(24-10)15(12-6-4-3-5-7-12)19-17(23)14(21)9-11(2)25-19/h3-9,15,22-23H,1-2H3
• InChIKey: UGZSMRKCRIKPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283942
• PubChem CID: 71755151

CALCULATED PROPERTIES

• Acid pKa: 8.86015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2847583
• LogD (pH = 7.4): 2.2700655
• Log P: 2.2849476
• Molar Refractivity: 96.9928 cm^3
• Polarizability: 34.64261 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds