ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 184361
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(=O)OCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCOC(=O)c1oc2cc(O)ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H16O7/c1-2-24-20(23)19-17(11-3-6-14-16(9-11)26-8-7-25-14)18(22)13-5-4-12(21)10-15(13)27-19/h3-6,9-10,21H,2,7-8H2,1H3
• InChIKey: NTNSKOKPJWYQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164240271
• PubChem CID: 5428920

CALCULATED PROPERTIES

• Acid pKa: 6.4291177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.862819
• LogD (pH = 7.4): 1.9233513
• Log P: 2.9107974
• Molar Refractivity: 95.5015 cm^3
• Polarizability: 36.528225 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds