2-[(7-chloro-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: 227333
• Molecular Formular: C20H15ClO8
• Molecular Mass: 418.7813
• Monoisotopic Mass: 418.04554512
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc3c(c(c2)Cl)OCO3)c(c(=O)cc(o1)C)O
• Canonical SMILES: Cc1cc(=O)c(c(o1)C(c1oc(C)cc(=O)c1O)c1cc(Cl)c2c(c1)OCO2)O
• InChI: InChI=1S/C20H15ClO8/c1-8-3-12(22)16(24)19(28-8)15(20-17(25)13(23)4-9(2)29-20)10-5-11(21)18-14(6-10)26-7-27-18/h3-6,15,24-25H,7H2,1-2H3
• InChIKey: YLYVJIGKSUZUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-chloro-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-[(7-chloro-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: 164283243
• PubChem CID: 71754461

CALCULATED PROPERTIES

• Acid pKa: 8.213581
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.5113866
• LogD (pH = 7.4): 2.448571
• Log P: 2.5122259
• Molar Refractivity: 107.5645 cm^3
• Polarizability: 39.141544 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