(6R)-2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one

• ChemBase ID: 177110
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: [C@H]1(CCC2(C(=O)C1)C(O2)(C)C)C
• Canonical SMILES: C[C@@H]1CCC2(C(=O)C1)OC2(C)C
• InChI: InChI=1S/C10H16O2/c1-7-4-5-10(8(11)6-7)9(2,3)12-10/h7H,4-6H2,1-3H3/t7-,10?/m1/s1
• InChIKey: OFUGTKAUAMKFPM-PVSHWOEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one
• IUPAC Traditional name: (6R)-2,2,6-trimethyl-1-oxaspiro[2.5]octan-4-one
• Synonyms: (6R)-2,2,6-Trimethyl-1-oxaspiro[2.5]octan-4-one; (R)-Pulegone Oxide

Database IDs

• CAS Number: 308358-04-5
• PubChem SID: 164233020
• PubChem CID: 11019259

CALCULATED PROPERTIES

• Acid pKa: 19.23496
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1488585
• LogD (pH = 7.4): 2.1488585
• Log P: 2.1488585
• Molar Refractivity: 46.0921 cm^3
• Polarizability: 18.457602 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P840150

Oxidized form of the monoterpene Pulegone, a compound commonly found in fragrant and flavoring agents.

REFERENCES

• Fraile, J., et al.: Green Chem., 3, 271 (2001)
• de Sousa, D., et al.: J. Biosci., 63, 808 (2001)