methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate

• ChemBase ID: 79947
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: O=C([C@@H]1C2[C@@H](O)CC(C1)CC2)OC
• Canonical SMILES: COC(=O)[C@H]1CC2CCC1[C@H](C2)O
• InChI: InChI=1S/C10H16O3/c1-13-10(12)8-4-6-2-3-7(8)9(11)5-6/h6-9,11H,2-5H2,1H3/t6?,7?,8-,9-/m0/s1
• InChIKey: HFIRAHKXIVJIBZ-PEBLOWIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
• IUPAC Traditional name: methyl (2S,6S)-6-hydroxybicyclo[2.2.2]octane-2-carboxylate
• Synonyms: methyl 6-hydroxybicyclo[2.2.2]octane-2-carboxylate

Database IDs

• MDL Number: MFCD00218784
• PubChem SID: 162044710
• PubChem CID: 2775644

CALCULATED PROPERTIES

• Acid pKa: 14.912513
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.837598
• LogD (pH = 7.4): 0.837598
• Log P: 0.837598
• Molar Refractivity: 47.5025 cm^3
• Polarizability: 19.103893 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true