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

• ChemBase ID: 227079
• Molecular Formular: C20H16O7
• Molecular Mass: 368.33684
• Monoisotopic Mass: 368.08960285
• SMILES: c12c(OC(C2c2cc(c(cc2)O)O)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)O)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C20H16O7/c1-2-25-20(24)18-15(10-7-8-12(21)13(22)9-10)16-17(27-18)11-5-3-4-6-14(11)26-19(16)23/h3-9,15,18,21-22H,2H2,1H3
• InChIKey: PKZNSRKLSOZQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282989
• PubChem CID: 71754216

CALCULATED PROPERTIES

• Acid pKa: 9.263374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1488712
• LogD (pH = 7.4): 2.1430762
• Log P: 2.1489456
• Molar Refractivity: 94.6936 cm^3
• Polarizability: 36.49261 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds