2,6-dimethyl-4,10-dioxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

• ChemBase ID: 109086
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: CC12C3CCC(O3)C1(C)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)C2(C1(C)C1CCC2O1)C
• InChI: InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3
• InChIKey: DHZBEENLJMYSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4,10-dioxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
• IUPAC Traditional name: cantharidin
• Synonyms: CANTHARIDIN

Database IDs

• CAS Number: 56-25-7
• PubChem SID: 162096103
• PubChem CID: 2545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0591831
• LogD (pH = 7.4): 1.0591831
• Log P: 1.0591831
• Molar Refractivity: 45.4033 cm^3
• Polarizability: 18.595083 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45

DETAILS

MP Biomedicals - 05209805

MP Biomedicals Rare Chemical collection