[(6R)-6-hydroxybicyclo[2.2.2]octan-2-yl]methyl acetate

• ChemBase ID: 85016
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: O(C(=O)C)CC1C2[C@@H](CC(C1)CC2)O
• Canonical SMILES: CC(=O)OCC1CC2CCC1[C@@H](C2)O
• InChI: InChI=1S/C11H18O3/c1-7(12)14-6-9-4-8-2-3-10(9)11(13)5-8/h8-11,13H,2-6H2,1H3/t8?,9?,10?,11-/m1/s1
• InChIKey: XCVNTISZFHCPTK-AHELAYONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6R)-6-hydroxybicyclo[2.2.2]octan-2-yl]methyl acetate
• IUPAC Traditional name: [(6R)-6-hydroxybicyclo[2.2.2]octan-2-yl]methyl acetate
• Synonyms: (6-hydroxybicyclo[2.2.2]oct-2-yl)methyl acetate

Database IDs

• MDL Number: MFCD00275233
• PubChem SID: 162072132
• PubChem CID: 71299500

CALCULATED PROPERTIES

• Acid pKa: 14.929315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8383791
• LogD (pH = 7.4): 0.8383791
• Log P: 0.8383791
• Molar Refractivity: 52.0453 cm^3
• Polarizability: 20.93697 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true