potassium (2R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 193335
• Molecular Formular: C10H15KO3
• Molecular Mass: 222.3226
• Monoisotopic Mass: 222.06582602
• SMILES: C12([C@@H](C(C(C1)CC2)(C)C)O)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C12CCC(C1)C([C@H]2O)(C)C.[K+]
• InChI: InChI=1S/C10H16O3.K/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13;/h6-7,11H,3-5H2,1-2H3,(H,12,13);/q;+1/p-1/t6?,7-,10?;/m1./s1
• InChIKey: UFIWBABLZWTLAE-IROHFUMDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: potassium (2R)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate

Database IDs

• PubChem SID: 164249245
• PubChem CID: 23702117

CALCULATED PROPERTIES

• Acid pKa: 4.481583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28022757
• LogD (pH = 7.4): -1.486756
• Log P: 1.337058
• Molar Refractivity: 57.7146 cm^3
• Polarizability: 18.746326 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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