{1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}methanol

• ChemBase ID: 183946
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C12(C(C[C@](OC2)(CC1C)C)C)CO
• Canonical SMILES: OCC12CO[C@](CC1C)(CC2C)C
• InChI: InChI=1S/C11H20O2/c1-8-4-10(3)5-9(2)11(8,6-12)7-13-10/h8-9,12H,4-7H2,1-3H3/t8?,9?,10-,11?
• InChIKey: UMZWMUSNXDYWDC-DJXHBCMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}methanol
• IUPAC Traditional name: {1,5,8-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}methanol

Database IDs

• PubChem SID: 164239856
• PubChem CID: 3725683

CALCULATED PROPERTIES

• Acid pKa: 15.023395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3225358
• LogD (pH = 7.4): 1.3225358
• Log P: 1.3225358
• Molar Refractivity: 52.0739 cm^3
• Polarizability: 20.842625 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds