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

• ChemBase ID: 227259
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c12c(OC(C2c2ccc(cc2)O)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(cc1)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C20H16O6/c1-2-24-20(23)18-15(11-7-9-12(21)10-8-11)16-17(26-18)13-5-3-4-6-14(13)25-19(16)22/h3-10,15,18,21H,2H2,1H3
• InChIKey: VCOKWFAWHQTBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283169
• PubChem CID: 71754390

CALCULATED PROPERTIES

• Acid pKa: 9.494513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.452467
• LogD (pH = 7.4): 2.4490514
• Log P: 2.4525108
• Molar Refractivity: 92.7127 cm^3
• Polarizability: 35.85246 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds