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

• ChemBase ID: 195653
• Molecular Formular: C24H22O9
• Molecular Mass: 454.42608
• Monoisotopic Mass: 454.12638228
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCC(=O)OCC)C(=O)OCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCOC(=O)c1oc2cc(OCC(=O)OCC)ccc2c(=O)c1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H22O9/c1-3-28-20(25)13-32-15-6-7-16-18(12-15)33-23(24(27)29-4-2)21(22(16)26)14-5-8-17-19(11-14)31-10-9-30-17/h5-8,11-12H,3-4,9-10,13H2,1-2H3
• InChIKey: RKWCOIBSZHKJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251563
• PubChem CID: 3718680

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.0373769
• LogD (pH = 7.4): 3.0373769
• Log P: 3.0373769
• Molar Refractivity: 115.5861 cm^3
• Polarizability: 44.770164 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds