1-acetyl-4-oxatricyclo[5.2.2.0^{2,6}]undec-8-ene-3,5-dione

• ChemBase ID: 83457
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: O1C(=O)C2C(C1=O)C1(C=CC2CC1)C(=O)C
• Canonical SMILES: O=C1OC(=O)C2C1C1(CCC2C=C1)C(=O)C
• InChI: InChI=1S/C12H12O4/c1-6(13)12-4-2-7(3-5-12)8-9(12)11(15)16-10(8)14/h2,4,7-9H,3,5H2,1H3
• InChIKey: KFLPXEJCCYFRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-4-oxatricyclo[5.2.2.0^{2,6}]undec-8-ene-3,5-dione
• IUPAC Traditional name: 1-acetyl-4-oxatricyclo[5.2.2.0^{2,6}]undec-8-ene-3,5-dione
• Synonyms: 1-acetyl-4-oxatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione

Database IDs

• MDL Number: MFCD00213775
• PubChem SID: 162070575
• PubChem CID: 2780331

CALCULATED PROPERTIES

• Acid pKa: 19.037596
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8168289
• LogD (pH = 7.4): 0.8168289
• Log P: 0.8168289
• Molar Refractivity: 55.0354 cm^3
• Polarizability: 21.386524 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true