1-bromo-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

• ChemBase ID: 82048
• Molecular Formular: C10H13BrO3
• Molecular Mass: 261.11242
• Monoisotopic Mass: 260.00480628
• SMILES: O1C(=O)C2(C(C(C1=O)(CC2)Br)(C)C)C
• Canonical SMILES: O=C1OC(=O)C2(C(C1(C)CC2)(C)C)Br
• InChI: InChI=1S/C10H13BrO3/c1-8(2)9(3)4-5-10(8,11)7(13)14-6(9)12/h4-5H2,1-3H3
• InChIKey: RYWWJLPKKKYWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• IUPAC Traditional name: 1-bromo-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• Synonyms: 1-bromo-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

Database IDs

• MDL Number: MFCD00728930
• PubChem SID: 162069167
• PubChem CID: 549740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.738247
• LogD (pH = 7.4): 2.738247
• Log P: 2.738247
• Molar Refractivity: 53.2386 cm^3
• Polarizability: 21.433838 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true