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

• ChemBase ID: 227670
• Molecular Formular: C21H20O8
• Molecular Mass: 400.3787
• Monoisotopic Mass: 400.1158176
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2c(c(OC)ccc2)OC)c(c(=O)cc(o1)C)O
• Canonical SMILES: COc1c(OC)cccc1C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C21H20O8/c1-10-8-13(22)17(24)20(28-10)16(21-18(25)14(23)9-11(2)29-21)12-6-5-7-15(26-3)19(12)27-4/h5-9,16,24-25H,1-4H3
• InChIKey: VUCORCOTKOBNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283580
• PubChem CID: 71754793

CALCULATED PROPERTIES

• Acid pKa: 8.648647
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.9692969
• LogD (pH = 7.4): 1.9455446
• Log P: 1.9696051
• Molar Refractivity: 109.9192 cm^3
• Polarizability: 39.727924 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds