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

• ChemBase ID: 184378
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C12(C(C[C@@](OC1)(CC2)CCC=C(C)C)C)CO
• Canonical SMILES: OCC12CC[C@](OC1)(CC2C)CCC=C(C)C
• InChI: InChI=1S/C15H26O2/c1-12(2)5-4-6-15-8-7-14(10-16,11-17-15)13(3)9-15/h5,13,16H,4,6-11H2,1-3H3/t13?,14?,15-/m0/s1
• InChIKey: LQPMZMFZFJEKHJ-NRXISQOPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240288
• PubChem CID: 16395956

CALCULATED PROPERTIES

• Acid pKa: 15.031432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7731848
• LogD (pH = 7.4): 2.7731848
• Log P: 2.7731848
• Molar Refractivity: 71.2509 cm^3
• Polarizability: 27.971695 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 80%:20%
• Classification: Derivatives & analogs of Natural Compounds