tricyclo[3.2.1.0^{3,6}]octan-4-ol

• ChemBase ID: 83537
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: O[C@H]1C2C3C1CC(C3)C2
• Canonical SMILES: O[C@@H]1C2CC3CC1C2C3
• InChI: InChI=1S/C8H12O/c9-8-6-2-4-1-5(6)7(8)3-4/h4-9H,1-3H2/t4?,5?,6?,7?,8-
• InChIKey: XGHXQGWOJUNFQR-GEQQDJLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[3.2.1.0^{3,6}]octan-4-ol
• IUPAC Traditional name: tricyclo[3.2.1.0^{3,6}]octan-4-ol
• Synonyms: tricyclo[3.2.1.0~3,6~]octan-4-ol

Database IDs

• MDL Number: MFCD06796362
• PubChem SID: 162070654
• PubChem CID: 2780472

CALCULATED PROPERTIES

• Acid pKa: 18.45437
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7680881
• LogD (pH = 7.4): 0.76808816
• Log P: 0.76808816
• Molar Refractivity: 34.5095 cm^3
• Polarizability: 13.896288 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true