1,3-dimethyl 5-{5-[2-(methoxycarbonyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromen-3-yl]furan-2-yl}benzene-1,3-dicarboxylate

• ChemBase ID: 226591
• Molecular Formular: C27H20O10
• Molecular Mass: 504.4417
• Monoisotopic Mass: 504.10564684
• SMILES: c12c(OC(C1c1oc(c3cc(C(=O)OC)cc(C(=O)OC)c3)cc1)C(=O)OC)c1c(oc2=O)cccc1
• Canonical SMILES: COC(=O)C1Oc2c(C1c1ccc(o1)c1cc(cc(c1)C(=O)OC)C(=O)OC)c(=O)oc1c2cccc1
• InChI: InChI=1S/C27H20O10/c1-32-24(28)14-10-13(11-15(12-14)25(29)33-2)17-8-9-19(35-17)20-21-22(37-23(20)27(31)34-3)16-6-4-5-7-18(16)36-26(21)30/h4-12,20,23H,1-3H3
• InChIKey: KDFYCOYBROSTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-{5-[2-(methoxycarbonyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromen-3-yl]furan-2-yl}benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-{5-[2-(methoxycarbonyl)-4-oxo-2H,3H-furo[3,2-c]chromen-3-yl]furan-2-yl}benzene-1,3-dicarboxylate

Database IDs

• PubChem SID: 164282501
• PubChem CID: 71753751

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9193444
• LogD (pH = 7.4): 2.9193444
• Log P: 2.9193444
• Molar Refractivity: 127.4936 cm^3
• Polarizability: 50.110046 Å^3
• Polar Surface Area: 127.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds