methyl 3-{5-[4-(methoxycarbonyl)phenyl]furan-2-yl}-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 226688
• Molecular Formular: C25H18O8
• Molecular Mass: 446.40562
• Monoisotopic Mass: 446.10016754
• SMILES: c12c(OC(C1c1oc(cc1)c1ccc(C(=O)OC)cc1)C(=O)OC)c1c(oc2=O)cccc1
• Canonical SMILES: COC(=O)C1Oc2c(C1c1ccc(o1)c1ccc(cc1)C(=O)OC)c(=O)oc1c2cccc1
• InChI: InChI=1S/C25H18O8/c1-29-23(26)14-9-7-13(8-10-14)16-11-12-18(31-16)19-20-21(33-22(19)25(28)30-2)15-5-3-4-6-17(15)32-24(20)27/h3-12,19,22H,1-2H3
• InChIKey: UHFZHLOXLYOFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{5-[4-(methoxycarbonyl)phenyl]furan-2-yl}-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: methyl 3-{5-[4-(methoxycarbonyl)phenyl]furan-2-yl}-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282598
• PubChem CID: 71753843

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9158676
• LogD (pH = 7.4): 2.9158676
• Log P: 2.9158676
• Molar Refractivity: 115.4683 cm^3
• Polarizability: 45.639706 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds