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

• ChemBase ID: 226929
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c12c(OC(C2c2cc(c(cc2)OC)O)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)O)OC)c(=O)oc1c2cccc1
• InChI: InChI=1S/C21H18O7/c1-3-26-21(24)19-16(11-8-9-15(25-2)13(22)10-11)17-18(28-19)12-6-4-5-7-14(12)27-20(17)23/h4-10,16,19,22H,3H2,1-2H3
• InChIKey: CZYCWLOLWPWRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282839
• PubChem CID: 71754074

CALCULATED PROPERTIES

• Acid pKa: 9.866104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.294821
• LogD (pH = 7.4): 2.2933671
• Log P: 2.2948396
• Molar Refractivity: 99.1759 cm^3
• Polarizability: 38.39368 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds