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

• ChemBase ID: 185285
• Molecular Formular: C13H22O3
• Molecular Mass: 226.31198
• Monoisotopic Mass: 226.15689456
• SMILES: C12(C(C[C@@](OC2)(CC1C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC12CO[C@](CC1C)(CC2C)C
• InChI: InChI=1S/C13H22O3/c1-9-5-12(4)6-10(2)13(9,8-16-12)7-15-11(3)14/h9-10H,5-8H2,1-4H3/t9?,10?,12-,13?
• InChIKey: XUKHTJZFVQWUKR-ULJUAVQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241195
• PubChem CID: 3115164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7636613
• LogD (pH = 7.4): 1.7636613
• Log P: 1.7636613
• Molar Refractivity: 61.2254 cm^3
• Polarizability: 24.679857 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds