(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

• ChemBase ID: 175578
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C1C[C@@H]2[C@@H]3[C@H]([C@H]1C2)C(=O)OC3=O
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1
• InChI: InChI=1S/C9H10O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h4-7H,1-3H2/t4?,5?,6-,7+
• InChIKey: LQOPXMZSGSTGMF-CYDAGYADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-oxatricyclo[5.2.1.0^2,^6]decane-3,5-dione
• IUPAC Traditional name: (1R,2S,6R,7S)-4-oxatricyclo[5.2.1.0^2,^6]decane-3,5-dione
• Synonyms: (3aR,4S,7R,7aS)-rel-Hexahydro-4,7-methanoisobenzofuran-1,3-dione; cis-exo-2,3-Norbornanedicarboxylic Anhydride; (3aα,4β,7β,7aα)-Hexahydro-4,7-methanoisobenzofuran-1,3-dione; NSC 59061; exo-Norbornane-2,3-dicarboxylic Anhydride

Database IDs

• CAS Number: 14166-28-0
• PubChem SID: 164231488
• PubChem CID: 10535053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91281664
• LogD (pH = 7.4): 0.91281664
• Log P: 0.91281664
• Molar Refractivity: 39.5744 cm^3
• Polarizability: 16.024462 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid