3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 182291
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H18O6/c1-12-20(14-4-7-17-19(10-14)25-9-3-8-24-17)21(23)16-6-5-15(27-13(2)22)11-18(16)26-12/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: DFKYSPQGQUZWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238201
• PubChem CID: 1268885

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7199943
• LogD (pH = 7.4): 2.7199943
• Log P: 2.7199943
• Molar Refractivity: 98.5145 cm^3
• Polarizability: 37.706245 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds