[(1S,4S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate

• ChemBase ID: 188754
• Molecular Formular: C17H28O3
• Molecular Mass: 280.40242
• Monoisotopic Mass: 280.20384476
• SMILES: [C@]12(C(C[C@@](OC1)(CC2)CCC=C(C)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12CC[C@](OC1)(CC2C)CCC=C(C)C
• InChI: InChI=1S/C17H28O3/c1-13(2)6-5-7-17-9-8-16(12-20-17,14(3)10-17)11-19-15(4)18/h6,14H,5,7-12H2,1-4H3/t14?,16-,17+/m1/s1
• InChIKey: AXJOCLMFQAZKPU-XMKPYSNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,4S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate
• IUPAC Traditional name: [(1S,4S)-5-methyl-1-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl acetate

Database IDs

• PubChem SID: 164244664
• PubChem CID: 16397181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2143102
• LogD (pH = 7.4): 3.2143102
• Log P: 3.2143102
• Molar Refractivity: 80.4024 cm^3
• Polarizability: 31.796368 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereo- & Regioisomers
• Classification: Derivatives & analogs of Natural Compounds