ethyl 3-(2H-chromen-3-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 226784
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: c12c(OC(C1C1=Cc3c(OC1)cccc3)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1C1=Cc3c(OC1)cccc3)c(=O)oc1c2cccc1
• InChI: InChI=1S/C23H18O6/c1-2-26-23(25)21-18(14-11-13-7-3-5-9-16(13)27-12-14)19-20(29-21)15-8-4-6-10-17(15)28-22(19)24/h3-11,18,21H,2,12H2,1H3
• InChIKey: NNAHMLLQXGJSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2H-chromen-3-yl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2H-chromen-3-yl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282694
• PubChem CID: 71753936

CALCULATED PROPERTIES

• Acid pKa: -10.148909
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41228673
• LogD (pH = 7.4): 0.4122853
• Log P: 2.6894877
• Molar Refractivity: 105.309 cm^3
• Polarizability: 40.53958 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds