[(2R,3R,4R)-3,4-diacetyloxy-6-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate

Base Information

• Chemical Name: [(2R,3R,4R)-3,4-diacetyloxy-6-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate
• CAS No.: 120085-63-4
• Molecular Formula: C₁₃H₁₅NO₇
• Molecular Weight: 297.265
• DSSTox Substance ID: DTXSID60370473
• Nikkaji Number: J1.753.103D
• Wikidata: Q72509512
• Mol file: 120085-63-4.mol

Synonyms:[(2R,3R,4R)-3,4-diacetyloxy-6-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate;120085-63-4;ZINC04204376;DTXSID60370473;AKOS004903235;1-Cyano-3-O,4-O,6-O-triacetyl-1,5-anhydro-2-deoxy-D-lyxo-hexa-1-enitol

Chemical Property of [(2R,3R,4R)-3,4-diacetyloxy-6-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate

Chemical Property:

• Vapor Pressure: 1.54E-06mmHg at 25°C
• Boiling Point: 397.8oC at 760 mmHg
• Flash Point: 174oC
• PSA: 111.92000
• Density: 1.29g/cm3
• LogP: 0.21918
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 297.08485182
• Heavy Atom Count: 21
• Complexity: 516

Purity/Quality:

99% ^*data from raw suppliers

4,5,7-Tri-O-acetyl-2,6-anhydro-3-deoxy-D-lyxo-hept-2-enononitrile ^*data from reagent suppliers

Safty Information:

• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC1C(C(C=C(O1)C#N)OC(=O)C)OC(=O)C
• Isomeric SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H](C=C(O1)C#N)OC(=O)C)OC(=O)C

Technology Process of [(2R,3R,4R)-3,4-diacetyloxy-6-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate

There total 4 articles about [(2R,3R,4R)-3,4-diacetyloxy-6-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 76.0%

2,3,4,6-tetra-O-acetyl-1-bromo-1-deoxy-β-D-galactopyranosyl cyanide (83497-42-1) → 4,5,7-tri-O-acetyl-2,6-anhydro-3-deoxy-D-lyxo-hept-2-enononitrile (120085-63-4)

Guidance literature:

With pyridine; zinc; In benzene; for 0.0833333h; Heating;

DOI:10.1016/0008-6215(89)85101-8

Reference yield: 69.0%

3,4,5,7-tetra-O-acetyl-2,6-anhydro-D-glycero-L-manno-heptonitrile (52443-07-9) → 4,5,7-tri-O-acetyl-2,6-anhydro-3-deoxy-D-lyxo-hept-2-enononitrile (120085-63-4)

Guidance literature:

With molecular sieve; 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; for 20h; Ambient temperature;

DOI:10.1016/0040-4020(95)00150-7

Reference yield:

2,3,4,6-tetra-O-acetyl-1-bromo-1-deoxy-β-D-galactopyranosyl cyanide (83497-42-1) → 4,5,7-tri-O-acetyl-2,6-anhydro-3-deoxy-D-lyxo-hept-2-enononitrile (120085-63-4) + Acetic acid (2R,3S,4R,5S)-3,5-diacetoxy-2-acetoxymethyl-6-cyano-tetrahydro-pyran-4-yl ester

Guidance literature:

With triethylamine; zinc; In benzene; Product distribution; Heating; effect of additives on product yields;

DOI:10.1080/07328309708005738

upstream raw materials:

2,3,4,6-tetra-O-acetyl-1-bromo-1-deoxy-β-D-galactopyranosyl cyanide

3,4,5,7-tetra-O-acetyl-2,6-anhydro-D-glycero-L-manno-heptonitrile

Downstream raw materials:

methyl C-(2-deoxy-D-lyxo-hex-1-enopyranosyl)formimidate

Acetic acid (2R,3R,4R)-4-acetoxy-2-acetoxymethyl-6-carbamoyl-3,4-dihydro-2H-pyran-3-yl ester

C-(2-deoxy-D-lyxo-hex-1-enopyranosyl)formamidine hydrochloride

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