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

• ChemBase ID: 181003
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H14O6/c1-11(20)25-13-3-4-14-17(9-13)24-10-15(19(14)21)12-2-5-16-18(8-12)23-7-6-22-16/h2-5,8-10H,6-7H2,1H3
• InChIKey: NAZYOJKNEJNJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236913
• PubChem CID: 692767

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4579618
• LogD (pH = 7.4): 2.4579618
• Log P: 2.4579618
• Molar Refractivity: 87.83 cm^3
• Polarizability: 34.03676 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds