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

• ChemBase ID: 227992
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(c(=O)cc(o1)C)O)C(c1c(c(=O)cc(o1)C)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C20H18O7/c1-10-8-14(21)17(23)19(26-10)16(12-4-6-13(25-3)7-5-12)20-18(24)15(22)9-11(2)27-20/h4-9,16,23-24H,1-3H3
• InChIKey: XRPLXHHHZDJRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283902
• PubChem CID: 71755111

CALCULATED PROPERTIES

• Acid pKa: 8.739406
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.1270263
• LogD (pH = 7.4): 2.107691
• Log P: 2.1272764
• Molar Refractivity: 103.456 cm^3
• Polarizability: 37.182346 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds