3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl acetate

• ChemBase ID: 184296
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OC(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)oc(c(c2=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H20O6/c1-4-5-14-8-16-19(10-18(14)28-13(3)23)27-12(2)21(22(16)24)15-6-7-17-20(9-15)26-11-25-17/h6-10H,4-5,11H2,1-3H3
• InChIKey: ZOPGETMJOIMPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-2-methyl-4-oxo-6-propylchromen-7-yl acetate

Database IDs

• PubChem SID: 164240206
• PubChem CID: 984163

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.172694
• LogD (pH = 7.4): 4.172694
• Log P: 4.172694
• Molar Refractivity: 102.7018 cm^3
• Polarizability: 39.464233 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds