potassium (2S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 193523
• Molecular Formular: C11H14BrKO3
• Molecular Mass: 313.22936
• Monoisotopic Mass: 311.97633799
• SMILES: C12(C(C(C(=O)[C@H]1Br)(CC2)C)(C)C)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C12CCC(C2(C)C)(C(=O)[C@H]1Br)C.[K+]
• InChI: InChI=1S/C11H15BrO3.K/c1-9(2)10(3)4-5-11(9,8(14)15)6(12)7(10)13;/h6H,4-5H2,1-3H3,(H,14,15);/q;+1/p-1/t6-,10?,11?;/m1./s1
• InChIKey: JHJQVNSAYNPBSP-FAFTWYDTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: potassium (2S)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

Database IDs

• PubChem SID: 164249433
• PubChem CID: 23702118

CALCULATED PROPERTIES

• Acid pKa: 3.5279155
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90483284
• LogD (pH = 7.4): -0.49720532
• Log P: 2.869654
• Molar Refractivity: 68.8941 cm^3
• Polarizability: 22.887035 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: K+
• Classification: Derivatives & analogs of Natural Compounds