2-[2H-1,3-benzodioxol-5-yl(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]-3-hydroxy-6-methyl-4H-pyran-4-one

• ChemBase ID: 228173
• Molecular Formular: C20H16O8
• Molecular Mass: 384.33624
• Monoisotopic Mass: 384.08451747
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc3c(OCO3)cc2)c(c(=O)cc(o1)C)O
• Canonical SMILES: Cc1cc(=O)c(c(o1)C(c1oc(C)cc(=O)c1O)c1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C20H16O8/c1-9-5-12(21)17(23)19(27-9)16(20-18(24)13(22)6-10(2)28-20)11-3-4-14-15(7-11)26-8-25-14/h3-7,16,23-24H,8H2,1-2H3
• InChIKey: VXHUCYYEMKWKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2H-1,3-benzodioxol-5-yl(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]-3-hydroxy-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: 2-[2H-1,3-benzodioxol-5-yl(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]-3-hydroxy-6-methylpyran-4-one

Database IDs

• PubChem SID: 164284083
• PubChem CID: 71755289

CALCULATED PROPERTIES

• Acid pKa: 8.519783
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.9077665
• LogD (pH = 7.4): 1.8760036
• Log P: 1.9081812
• Molar Refractivity: 102.7597 cm^3
• Polarizability: 37.182823 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds