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137686-91-0 molecular structure
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[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-fluoro-5-(trifluoroacetamido)oxan-2-yl]methyl acetate

ChemBase ID: 179032
Molecular Formular: C14H17F4NO8
Molecular Mass: 403.2802928
Monoisotopic Mass: 403.08902939
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)F)NC(=O)C(F)(F)F)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](F)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C(F)(F)F
InChI:
InChI=1S/C14H17F4NO8/c1-5(20)24-4-8-10(25-6(2)21)11(26-7(3)22)9(12(15)27-8)19-13(23)14(16,17)18/h8-12H,4H2,1-3H3,(H,19,23)/t8-,9-,10-,11-,12-/m1/s1
InChIKey:
IUMBPUJJIQYHPU-LZQZFOIKSA-N

Cite this record

CBID:179032 http://www.chembase.cn/molecule-179032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-fluoro-5-(trifluoroacetamido)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-fluoro-5-(trifluoroacetamido)oxan-2-yl]methyl acetate
Synonyms
2-Trifluroacetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranosyl Fluoride
CAS Number
137686-91-0
PubChem SID
164234942
PubChem CID
71752746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T786025 external link Add to cart
PubChem 71752746 external link
Data Source Data ID Price
TRC
T786025 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4838552  H Acceptors
H Donor LogD (pH = 5.5) -0.7214624 
LogD (pH = 7.4) -0.9434146  Log P -0.0045386935 
Molar Refractivity 74.1085 cm3 Polarizability 29.905527 Å3
Polar Surface Area 117.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White to Off White Solid expand Show data source
Melting Point
121-123°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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