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

• ChemBase ID: 181151
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(C)C)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H22O5/c1-5-14-8-16-19(10-18(14)26-12(2)3)27-13(4)21(22(16)23)15-6-7-17-20(9-15)25-11-24-17/h6-10,12H,5,11H2,1-4H3
• InChIKey: WPYJMNHBYFFULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237061
• PubChem CID: 1755647

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.736576
• LogD (pH = 7.4): 4.736576
• Log P: 4.736576
• Molar Refractivity: 102.599 cm^3
• Polarizability: 39.37848 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds