7-oxabicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 79946
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O1C2C(O)CC1CC2
• Canonical SMILES: OC1CC2OC1CC2
• InChI: InChI=1S/C6H10O2/c7-5-3-4-1-2-6(5)8-4/h4-7H,1-3H2
• InChIKey: DXJWCIYSWHNWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxabicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: 7-oxabicyclo[2.2.1]heptan-2-ol
• Synonyms: 7-oxabicyclo[2.2.1]heptan-2-ol

Database IDs

• MDL Number: MFCD00218777
• PubChem SID: 162044709
• PubChem CID: 2775641

CALCULATED PROPERTIES

• Acid pKa: 14.115877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0920191
• LogD (pH = 7.4): -0.092019185
• Log P: -0.0920191
• Molar Refractivity: 28.7528 cm^3
• Polarizability: 11.660719 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true