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

• ChemBase ID: 183655
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16O6/c1-3-12-6-14-18(8-17(12)26-11(2)21)23-9-15(20(14)22)13-4-5-16-19(7-13)25-10-24-16/h4-9H,3,10H2,1-2H3
• InChIKey: IVZSEOPVHWEPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239565
• PubChem CID: 984178

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.526053
• LogD (pH = 7.4): 3.526053
• Log P: 3.526053
• Molar Refractivity: 92.2817 cm^3
• Polarizability: 35.793655 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds