(1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol

• ChemBase ID: 305043
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1[C@@H]([C@]2(OC([C@@H]1CC2)(C)C)C)O
• Canonical SMILES: O[C@H]1C[C@H]2CC[C@]1(C)OC2(C)C
• InChI: InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
• InChIKey: YVCUGZBVCHODNB-WEDXCCLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
• IUPAC Traditional name: (1S,4R,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-ol
• Synonyms: 1,8-Epoxy-p-menthan-2-ol; 2-Hydroxy-1,8-cineole

Database IDs

• CAS Number: 60761-00-4

CALCULATED PROPERTIES

• Acid pKa: 13.987957
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2735159
• LogD (pH = 7.4): 1.2735159
• Log P: 1.273516
• Molar Refractivity: 47.2224 cm^3
• Polarizability: 19.002613 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil