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

• ChemBase ID: 83495
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O1C(=O)C2C(C1=O)C1C=CC2CC1
• Canonical SMILES: O=C1OC(=O)C2C1C1CCC2C=C1
• InChI: InChI=1S/C10H10O3/c11-9-7-5-1-2-6(4-3-5)8(7)10(12)13-9/h1-2,5-8H,3-4H2
• InChIKey: YIHKILSPWGDWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxatricyclo[5.2.2.0^{2,6}]undec-8-ene-3,5-dione; 4-oxatricyclo[5.2.2.0^2,^6]undec-8-ene-3,5-dione
• IUPAC Traditional name: 4-oxatricyclo[5.2.2.0^{2,6}]undec-8-ene-3,5-dione; 4-oxatricyclo[5.2.2.0^2,^6]undec-8-ene-3,5-dione
• Synonyms: 4-oxatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione; ENDO-BICYCLO(2.2.2)-5-OCTENE-2,3-DICARBO ANHYDRIDE; 3a,4,7,7a-Tetrahydro-4,7-ethanoisobenzofuran-1,3-dione

Database IDs

• CAS Number: 6708-37-8; 24327-08-0
• EC Number: 246-171-7
• MDL Number: MFCD06796361
• PubChem SID: 162070613
• PubChem CID: 220977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99546367
• LogD (pH = 7.4): 0.99546367
• Log P: 0.99546367
• Molar Refractivity: 45.292 cm^3
• Polarizability: 17.601458 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05208323

MP Biomedicals Rare Chemical collection