(1R,2S,4R,5R)-4-benzyl-2,5-dibromocyclohexane-1-carboxylic acid

• ChemBase ID: 181410
• Molecular Formular: C14H16Br2O2
• Molecular Mass: 376.08364
• Monoisotopic Mass: 373.95170375
• SMILES: [C@@H]1(C[C@H]([C@@H](C[C@@H]1Br)Cc1ccccc1)Br)C(=O)O
• Canonical SMILES: Br[C@@H]1C[C@@H]([C@H](C[C@H]1Cc1ccccc1)Br)C(=O)O
• InChI: InChI=1S/C14H16Br2O2/c15-12-8-11(14(17)18)13(16)7-10(12)6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m1/s1
• InChIKey: XVGKYTTWCLHYBW-XQHKEYJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,5R)-4-benzyl-2,5-dibromocyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S,4R,5R)-4-benzyl-2,5-dibromocyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164237320
• PubChem CID: 11835750

CALCULATED PROPERTIES

• Acid pKa: 3.3103697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1231368
• LogD (pH = 7.4): 0.8722627
• Log P: 4.2961464
• Molar Refractivity: 78.2675 cm^3
• Polarizability: 30.337513 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds