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

• ChemBase ID: 183836
• Molecular Formular: C24H24O6
• Molecular Mass: 408.44376
• Monoisotopic Mass: 408.15728849
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CCC)OC(=O)CC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)CC)oc(c(c2=O)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C24H24O6/c1-4-7-14-10-16-20(12-19(14)30-22(25)6-3)29-17(5-2)23(24(16)26)15-8-9-18-21(11-15)28-13-27-18/h8-12H,4-7,13H2,1-3H3
• InChIKey: QQIKQFQFMCDRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239746
• PubChem CID: 984047

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.3957524
• LogD (pH = 7.4): 5.3957524
• Log P: 5.3957524
• Molar Refractivity: 111.8527 cm^3
• Polarizability: 43.13872 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds