3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)(2,4,5-trimethoxyphenyl)methyl]-6-methyl-4H-pyran-4-one

• ChemBase ID: 228149
• Molecular Formular: C22H22O9
• Molecular Mass: 430.40468
• Monoisotopic Mass: 430.12638228
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2c(cc(c(c2)OC)OC)OC)c(c(=O)cc(o1)C)O
• Canonical SMILES: COc1cc(OC)c(cc1C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O)OC
• InChI: InChI=1S/C22H22O9/c1-10-6-13(23)19(25)21(30-10)18(22-20(26)14(24)7-11(2)31-22)12-8-16(28-4)17(29-5)9-15(12)27-3/h6-9,18,25-26H,1-5H3
• InChIKey: TZHRRASPDDLWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)(2,4,5-trimethoxyphenyl)methyl]-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)(2,4,5-trimethoxyphenyl)methyl]-6-methylpyran-4-one

Database IDs

• PubChem SID: 164284059
• PubChem CID: 71755266

CALCULATED PROPERTIES

• Acid pKa: 8.562021
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.8115577
• LogD (pH = 7.4): 1.7826707
• Log P: 1.8119339
• Molar Refractivity: 116.3824 cm^3
• Polarizability: 42.274242 Å^3
• Polar Surface Area: 120.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds