4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 171610
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c12c(c(c3c(c1OC)occ3)OC)ccc(=O)o2
• Canonical SMILES: COc1c2ccc(=O)oc2c(c2c1cco2)OC
• InChI: InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
• InChIKey: DFMAXQKDIGCMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: isopimpinellin
• Synonyms: 4,9-Dimethoxy-furo[3,2-g]chromen-7-one; 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one; Isopimpinellin; Isopimpinellin

Database IDs

• CAS Number: 482-27-9
• PubChem SID: 164227520
• PubChem CID: 68079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6271405
• LogD (pH = 7.4): 1.6271405
• Log P: 1.6271405
• Molar Refractivity: 63.3161 cm^3
• Polarizability: 25.134258 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0

DETAILS

Toronto Research Chemicals - I821950

Antiviral, anti HIV.

REFERENCES

• Cheng, M.-J., et al.: Bioorg. Med. Chem., 13, 5915 (2005)