(3R)-3-methyl-2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one

• ChemBase ID: 174422
• Molecular Formular: C16H28O3
• Molecular Mass: 268.39172
• Monoisotopic Mass: 268.20384476
• SMILES: C1(COC(OC1)(CCC1[C@@H](CCCC1=O)C)C)(C)C
• Canonical SMILES: C[C@@H]1CCCC(=O)C1CCC1(C)OCC(CO1)(C)C
• InChI: InChI=1S/C16H28O3/c1-12-6-5-7-14(17)13(12)8-9-16(4)18-10-15(2,3)11-19-16/h12-13H,5-11H2,1-4H3/t12-,13?/m1/s1
• InChIKey: HBRCWDWNTABTHO-PZORYLMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-methyl-2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one
• IUPAC Traditional name: (3R)-3-methyl-2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexan-1-one
• Synonyms: 2,5,5-Trimethyl-2-[2’-(1’’(R)-methyl-3’’-oxocyclohex-2’’-yl)ethyl]-1,3-dioxane; (3R)-Methyl-2-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexanone (Mixture of Diastereomers)

Database IDs

• PubChem SID: 164230332
• PubChem CID: 71750640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5721586
• LogD (pH = 7.4): 3.5721586
• Log P: 3.5721586
• Molar Refractivity: 75.8214 cm^3
• Polarizability: 30.19723 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Clear Oil

DETAILS

Toronto Research Chemicals - M331085

Intermediate in the preparation of Artemisinin.