(1R,2S,6R,7S)-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

• ChemBase ID: 148536
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C1C[C@H]2C=C[C@@H]1[C@H]1[C@@H]2C(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C=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/t5-,6+,7-,8+
• InChIKey: YIHKILSPWGDWPR-KVFPUHGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-oxatricyclo[5.2.2.0^2,^6]undec-8-ene-3,5-dione
• IUPAC Traditional name: (1R,2S,6R,7S)-4-oxatricyclo[5.2.2.0^2,^6]undec-8-ene-3,5-dione
• Synonyms: endo-Bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic anhydride; endo-二环[2.2.2]辛基-5-烯-2,3-二羧酸酐

Database IDs

• CAS Number: 24327-08-0
• EC Number: 246-171-7
• MDL Number: MFCD00151124
• PubChem SID: 24846887; 162242711
• PubChem CID: 90468

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

Physical Property

• Apperance: powder
• Melting Point: 144-147 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C10H10O3

DETAILS

Sigma Aldrich - 109142

Packaging
10 g in glass bottle