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

• ChemBase ID: 227953
• Molecular Formular: C24H26O8
• Molecular Mass: 442.45844
• Monoisotopic Mass: 442.16276779
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc(c(OCC(C)C)cc2)OC)c(c(=O)cc(o1)C)O
• Canonical SMILES: COc1cc(ccc1OCC(C)C)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C24H26O8/c1-12(2)11-30-18-7-6-15(10-19(18)29-5)20(23-21(27)16(25)8-13(3)31-23)24-22(28)17(26)9-14(4)32-24/h6-10,12,20,27-28H,11H2,1-5H3
• InChIKey: NHEPUHGXNPWFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283863
• PubChem CID: 71755073

CALCULATED PROPERTIES

• Acid pKa: 8.599172
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.213563
• LogD (pH = 7.4): 3.187
• Log P: 3.2139084
• Molar Refractivity: 123.6634 cm^3
• Polarizability: 45.223957 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds