ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 227219
• Molecular Formular: C22H20O8
• Molecular Mass: 412.3894
• Monoisotopic Mass: 412.1158176
• SMILES: c12c(OC(C2c2cc(c(c(c2)OC)O)OC)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc(OC)c(c(c1)OC)O)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H20O8/c1-4-28-22(25)20-16(11-9-14(26-2)18(23)15(10-11)27-3)17-19(30-20)12-7-5-6-8-13(12)29-21(17)24/h5-10,16,20,23H,4H2,1-3H3
• InChIKey: WOHIOZRUSDRWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164283129
• PubChem CID: 71754351

CALCULATED PROPERTIES

• Acid pKa: 9.327888
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1371043
• LogD (pH = 7.4): 2.132108
• Log P: 2.1371682
• Molar Refractivity: 105.6391 cm^3
• Polarizability: 40.93892 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds