5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione

• ChemBase ID: 79884
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: O1C2C1C(=O)C1C(C2=O)C2C=CC1C2
• Canonical SMILES: O=C1C2C3C=CC(C2C(=O)C2C1O2)C3
• InChI: InChI=1S/C11H10O3/c12-8-6-4-1-2-5(3-4)7(6)9(13)11-10(8)14-11/h1-2,4-7,10-11H,3H2
• InChIKey: CDIVHOHRKOWDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione
• IUPAC Traditional name: 5-oxatetracyclo[7.2.1.0^{2,8}.0^{4,6}]dodec-10-ene-3,7-dione
• Synonyms: 5-Oxatetracyclo[7.2.1.0~2,8~.0~4,6~]dodec-10-ene-3,7-dione

Database IDs

• MDL Number: MFCD00154075
• PubChem SID: 162044647
• PubChem CID: 319927

CALCULATED PROPERTIES

• Acid pKa: 16.151207
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8555691
• LogD (pH = 7.4): 0.8555691
• Log P: 0.8555691
• Molar Refractivity: 48.4145 cm^3
• Polarizability: 18.717737 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true