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

• ChemBase ID: 83462
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: O[C@]1(C2CC3CC1C2C3)C
• Canonical SMILES: C[C@]1(O)C2CC3CC1C2C3
• InChI: InChI=1S/C9H14O/c1-9(10)7-3-5-2-6(7)8(9)4-5/h5-8,10H,2-4H2,1H3/t5?,6?,7?,8?,9-
• InChIKey: KREZTNHTPUWYNK-MJESYBRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00213784
• PubChem SID: 162070580
• PubChem CID: 2780339

CALCULATED PROPERTIES

• Acid pKa: 19.295618
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0486647
• LogD (pH = 7.4): 1.0486648
• Log P: 1.0486648
• Molar Refractivity: 39.1477 cm^3
• Polarizability: 15.73754 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true