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

• ChemBase ID: 67285
• Molecular Formular: C13H24O5
• Molecular Mass: 260.32666
• Monoisotopic Mass: 260.16237387
• SMILES: C(=O)(C[C@H]1C[C@@H](CO)OC(O1)(C)C)OC(C)(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C13H24O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10,14H,6-8H2,1-5H3/t9-,10+/m1/s1
• InChIKey: CFRUAOXMCVQMFP-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: tert-Butyl (3R,5S)-6-hydroxy-3,5-O-isopropylidene-3,5-dihydroxyhexanoate; 2,4-Dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonic Acid 1,1-Dimethylethyl Ester; 2-[(4R,6S)-6-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic Acid tert-Butyl Ester; (4R,6S)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester

Database IDs

• CAS Number: 124655-09-0
• MDL Number: MFCD08063915
• PubChem SID: 162033021
• PubChem CID: 9816650

CALCULATED PROPERTIES

• Acid pKa: 14.666462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8979871
• LogD (pH = 7.4): 0.8979871
• Log P: 0.8979871
• Molar Refractivity: 66.6174 cm^3
• Polarizability: 26.77086 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow to Light brown thick Oil

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - H946660

A useful synthetic intermediate.