3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 184825
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H16O5/c1-3-11-6-13-16(8-14(11)20)24-10(2)18(19(13)21)12-4-5-15-17(7-12)23-9-22-15/h4-8,20H,3,9H2,1-2H3
• InChIKey: FFZJNTHEDRSRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-methylchromen-4-one

Database IDs

• PubChem SID: 164240735
• PubChem CID: 5394358

CALCULATED PROPERTIES

• Acid pKa: 6.727186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7924657
• LogD (pH = 7.4): 3.0742748
• Log P: 3.8172994
• Molar Refractivity: 88.9493 cm^3
• Polarizability: 33.791668 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds