tert-butyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 70299
• Molecular Formular: C13H22O5
• Molecular Mass: 258.31078
• Monoisotopic Mass: 258.1467238
• SMILES: C(=O)(C[C@@H]1OC(O[C@@H](C1)C=O)(C)C)OC(C)(C)C
• Canonical SMILES: O=C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C13H22O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h8-10H,6-7H2,1-5H3/t9-,10+/m1/s1
• InChIKey: JEFQIIXBSQLRTF-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: tert-Butyl (4R-cis)-6-formaldehydel-2,2-dimethyl-1,3-dioxane-4-acetate

Database IDs

• CAS Number: 124752-23-4
• MDL Number: MFCD02093270
• PubChem SID: 162036022
• PubChem CID: 9881588

CALCULATED PROPERTIES

• Acid pKa: 16.54188
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0596454
• LogD (pH = 7.4): 1.0596454
• Log P: 1.0596454
• Molar Refractivity: 65.5594 cm^3
• Polarizability: 26.231142 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 93%; 93.0