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

• ChemBase ID: 181313
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18O6/c1-3-4-14-7-15-19(9-18(14)27-12(2)22)24-10-16(21(15)23)13-5-6-17-20(8-13)26-11-25-17/h5-10H,3-4,11H2,1-2H3
• InChIKey: GTTRADUUWOUDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237223
• PubChem CID: 984177

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9706216
• LogD (pH = 7.4): 3.9706216
• Log P: 3.9706216
• Molar Refractivity: 96.8827 cm^3
• Polarizability: 37.628616 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds