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

• ChemBase ID: 175580
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: C1=CC2[C@@H]3[C@H]([C@@H]1C2)C(=O)OC3=O
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1C1C=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-/m1/s1
• InChIKey: KNDQHSIWLOJIGP-ZFGFBIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R)-4-oxatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: (1S,2S,6R)-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; Himic Anhydride; exo-3,6-Methylene-1,2,3,6-tetrahydrophthalic Anhydride; exo-3,6-Methylene-4-cyclohexene-1,2-dicarboxylic Anhydride; exo-5-Norbornene-1,2-dicarboxylic Anhydride; NSC 110659; cis-Norbornene-exo-2,3-dicarboxylic Anhydride

Database IDs

• CAS Number: 2746-19-2
• PubChem SID: 164231490
• PubChem CID: 71751170

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

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White Solid
• Melting Point: 139-140°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere