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92420-89-8 molecular structure
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methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(trichloroethanimidoyl)oxy]oxane-2-carboxylate

ChemBase ID: 178859
Molecular Formular: C15H18Cl3NO10
Molecular Mass: 478.66312
Monoisotopic Mass: 476.99962882
SMILES and InChIs

SMILES:
O(C(=N)C(Cl)(Cl)Cl)[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C15H18Cl3NO10/c1-5(20)25-8-9(26-6(2)21)11(27-7(3)22)13(28-10(8)12(23)24-4)29-14(19)15(16,17)18/h8-11,13,19H,1-4H3/t8-,9-,10-,11+,13+/m0/s1
InChIKey:
KWNIVSQDHXVNAL-HKLXJQGRSA-N

Cite this record

CBID:178859 http://www.chembase.cn/molecule-178859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(trichloroethanimidoyl)oxy]oxane-2-carboxylate
IUPAC Traditional name
methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(trichloroethanimidoyl)oxy]oxane-2-carboxylate
Synonyms
Methyl-(2,3,4-tri-O-acetyl-α-D-glucopyranosyl Trichloroacetimidate)uronate
2,3,4-Tri-O-acetyl-α-D-glucuronic Acid Methyl Ester, Trichloroacetimidate
CAS Number
92420-89-8
PubChem SID
164234769
PubChem CID
10961815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T765200 external link Add to cart
PubChem 10961815 external link
Data Source Data ID Price
TRC
T765200 external link Add to cart Please log in.
Data Source Data ID
PubChem 10961815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0264012  LogD (pH = 7.4) 1.0300673 
Log P 1.0301143  Molar Refractivity 105.4214 cm3
Polarizability 39.063248 Å3 Polar Surface Area 147.51 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
103-105°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Acid Sensitive, Temperature Sensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T765200 external link
Intermediate for the synthesis of various glucuronide derivatives

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Keinan et al.: J. Org. Chem. 49, 4988 (1984)
  • • Werschkun, B., et al.: J. Carbohyd. Chem., 18, 629 (1984)
  • • Tietze, L.F., et al.: J. Med. Chem., 52, 537 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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