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

• ChemBase ID: 227455
• Molecular Formular: C23H24O8
• Molecular Mass: 428.43186
• Monoisotopic Mass: 428.14711773
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc(c(OC(C)C)cc2)OC)c(c(=O)cc(o1)C)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C23H24O8/c1-11(2)29-17-7-6-14(10-18(17)28-5)19(22-20(26)15(24)8-12(3)30-22)23-21(27)16(25)9-13(4)31-23/h6-11,19,26-27H,1-5H3
• InChIKey: LUWWYDPIKHYRIA-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-(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-isopropoxy-3-methoxyphenyl)methyl]-6-methylpyran-4-one

Database IDs

• PubChem SID: 164283365
• PubChem CID: 71754585

CALCULATED PROPERTIES

• Acid pKa: 8.553288
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.7426043
• LogD (pH = 7.4): 2.7131443
• Log P: 2.742988
• Molar Refractivity: 119.0866 cm^3
• Polarizability: 43.390633 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds