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

• ChemBase ID: 227896
• Molecular Formular: C22H22O7
• Molecular Mass: 398.40588
• Monoisotopic Mass: 398.13655304
• SMILES: c1(c(c(=O)cc(o1)C)O)C(c1c(c(=O)cc(o1)C)O)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O)C
• InChI: InChI=1S/C22H22O7/c1-11(2)27-15-7-5-14(6-8-15)18(21-19(25)16(23)9-12(3)28-21)22-20(26)17(24)10-13(4)29-22/h5-11,18,25-26H,1-4H3
• InChIKey: MLORFUOCCQYOBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283806
• PubChem CID: 71755015

CALCULATED PROPERTIES

• Acid pKa: 8.6301985
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.9003377
• LogD (pH = 7.4): 2.8755744
• Log P: 2.9006593
• Molar Refractivity: 112.6234 cm^3
• Polarizability: 40.849155 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds