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121238-27-5 molecular structure
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[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(trichloroethanimidoyl)oxy]oxan-2-yl]methyl acetate

ChemBase ID: 178226
Molecular Formular: C16H20Cl3NO10
Molecular Mass: 492.6897
Monoisotopic Mass: 491.01527889
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)OC(=N)C(Cl)(Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[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/C16H20Cl3NO10/c1-6(21)25-5-10-11(26-7(2)22)12(27-8(3)23)13(28-9(4)24)14(29-10)30-15(20)16(17,18)19/h10-14,20H,5H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
InChIKey:
IBUZGVQIKARDAF-PEBLQZBPSA-N

Cite this record

CBID:178226 http://www.chembase.cn/molecule-178226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(trichloroethanimidoyl)oxy]oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(trichloroethanimidoyl)oxy]oxan-2-yl]methyl acetate
Synonyms
2,3,4,6-Tetra-O-acetyl-α-D-mannopyranosyl TrichloroacetimidateTechnical grade >80%
CAS Number
121238-27-5
PubChem SID
164234136
PubChem CID
10624981

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T282825 external link Add to cart
PubChem 10624981 external link
Data Source Data ID Price
TRC
T282825 external link Add to cart Please log in.
Data Source Data ID
PubChem 10624981 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 1.0007217  LogD (pH = 7.4) 1.0050161 
Log P 1.0050712  Molar Refractivity 109.9364 cm3
Polarizability 40.858177 Å3 Polar Surface Area 147.51 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Low Melting Solid expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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