4-oxatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-ene-3,5-dione

• ChemBase ID: 56075
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C12C3C=CC(C1C(=O)OC2=O)C1C3C1
• Canonical SMILES: O=C1OC(=O)C2C1C1C=CC2C2C1C2
• InChI: InChI=1S/C11H10O3/c12-10-8-4-1-2-5(7-3-6(4)7)9(8)11(13)14-10/h1-2,4-9H,3H2
• InChIKey: QMLYJZNAGFCCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-ene-3,5-dione; 4-oxatetracyclo[5.3.2.0^2,^6.0^8,^1^0]dodec-11-ene-3,5-dione
• IUPAC Traditional name: 4-oxatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-ene-3,5-dione; 4-oxatetracyclo[5.3.2.0^2,^6.0^8,^1^0]dodec-11-ene-3,5-dione
• Synonyms: Hexahydro-1H-4,6-ethenocyclopropa[4,5]benzo-[1,2-c]furan-1,3(3aH)-dione; 4,4a,5,5a,6,6a-hexahydro-1H-4,6-ethenocyclopropa[f]isobenzofuran-1,3(3aH)-dione

Database IDs

• CAS Number: 24447-28-7
• MDL Number: MFCD02306999
• PubChem SID: 162060838
• PubChem CID: 260032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66120726
• LogD (pH = 7.4): 0.66120726
• Log P: 0.66120726
• Molar Refractivity: 47.986 cm^3
• Polarizability: 18.717737 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false