8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

• ChemBase ID: 113433
• Molecular Formular: C10H13BrO3
• Molecular Mass: 261.11242
• Monoisotopic Mass: 260.00480628
• SMILES: C12(C(=O)OC(=O)C(C1(CBr)C)CC2)C
• Canonical SMILES: BrCC1(C)C2CCC1(C)C(=O)OC2=O
• InChI: InChI=1S/C10H13BrO3/c1-9-4-3-6(10(9,2)5-11)7(12)14-8(9)13/h6H,3-5H2,1-2H3
• InChIKey: XXLWKJYZTYWDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• IUPAC Traditional name: 8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
• Synonyms: 8-Bromomethyl-1,8-dimethyl-3-oxa-bicyclo[3.2.1]octane-2,4-dione

Database IDs

• PubChem SID: 162106887
• PubChem CID: 2770823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2049007
• LogD (pH = 7.4): 2.2049007
• Log P: 2.2049007
• Molar Refractivity: 53.6133 cm^3
• Polarizability: 21.425442 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.782

Product Information

• Purity: 95+%