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

• ChemBase ID: 192839
• Molecular Formular: C11H15BrO3
• Molecular Mass: 275.139
• Monoisotopic Mass: 274.02045634
• SMILES: C12(C(C(C(=O)[C@H]1Br)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(=O)[C@H]1Br)C
• InChI: InChI=1S/C11H15BrO3/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)/t6-,10?,11?/m1/s1
• InChIKey: MTHNSUMNUZOJER-BQZWYMRFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248749
• PubChem CID: 16397925

CALCULATED PROPERTIES

• Acid pKa: 3.5279155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90483284
• LogD (pH = 7.4): -0.49720532
• Log P: 2.869654
• Molar Refractivity: 58.057 cm^3
• Polarizability: 23.00526 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds