rel-(1R,2R,6S,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 796800
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C1(=O)OC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]12)C3
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
• InChI: InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6+,7-
• InChIKey: KNDQHSIWLOJIGP-RNGGSSJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R,6S,7S)-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: rel-(1R,2R,6S,7S)-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: (3aR,4R,7S,7aS)-rel-3a,4,7,7a-Tetrahydro-4,7-Methanoisobenzofuran-1,3-dione

Database IDs

• CAS Number: 2746-19-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.550895
• LogD (pH = 7.4): 0.550895
• Log P: 0.550895
• Molar Refractivity: 40.691 cm^3
• Polarizability: 15.774375 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%