7-(acetyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 181536
• Molecular Formular: C21H16O8
• Molecular Mass: 396.34694
• Monoisotopic Mass: 396.08451747
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c(=O)c(co2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H16O8/c1-11(22)28-14-8-18-20(19(9-14)29-12(2)23)21(24)15(10-27-18)13-3-4-16-17(7-13)26-6-5-25-16/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: XAQRBTDCNVGVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237446
• PubChem CID: 984175

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0652227
• LogD (pH = 7.4): 2.0652227
• Log P: 2.0652227
• Molar Refractivity: 98.9624 cm^3
• Polarizability: 38.528103 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds