bicyclo[3.2.1]octane-2,2-diol

• ChemBase ID: 79934
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: OC1(C2CC(CC1)CC2)O
• Canonical SMILES: OC1(O)CCC2CC1CC2
• InChI: InChI=1S/C8H14O2/c9-8(10)4-3-6-1-2-7(8)5-6/h6-7,9-10H,1-5H2
• InChIKey: XARWQKZGAISNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[3.2.1]octane-2,2-diol
• IUPAC Traditional name: bicyclo[3.2.1]octane-2,2-diol
• Synonyms: bicyclo[3.2.1]octane-2,2-diol

Database IDs

• MDL Number: MFCD00218727
• PubChem SID: 162044697
• PubChem CID: 2775631

CALCULATED PROPERTIES

• Acid pKa: 11.785906
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.93622303
• LogD (pH = 7.4): 0.9362054
• Log P: 0.93622327
• Molar Refractivity: 38.1264 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true