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137686-93-2 molecular structure
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[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-(trifluoroacetamido)oxan-2-yl]methyl acetate

ChemBase ID: 174550
Molecular Formular: C24H24F3NO11
Molecular Mass: 559.4426696
Monoisotopic Mass: 559.13014525
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(F)(F)F)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C(F)(F)F
InChI:
InChI=1S/C24H24F3NO11/c1-10-7-18(32)38-16-8-14(5-6-15(10)16)37-22-19(28-23(33)24(25,26)27)21(36-13(4)31)20(35-12(3)30)17(39-22)9-34-11(2)29/h5-8,17,19-22H,9H2,1-4H3,(H,28,33)/t17-,19-,20-,21-,22-/m1/s1
InChIKey:
MGLRSUPYLXVODY-MSEOUXRUSA-N

Cite this record

CBID:174550 http://www.chembase.cn/molecule-174550.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-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-(trifluoroacetamido)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-[(4-methyl-2-oxochromen-7-yl)oxy]-5-(trifluoroacetamido)oxan-2-yl]methyl acetate
Synonyms
4-Methyl-7-[[3,4,6-tri-O-acetyl-2-deoxy-2-[(trifluoroacetyl)amino]-.beta.-D-glucopyranosyl]oxy]-2H-1-benzopyran-2-one
4-Methylumbelliferyl 2-Trifluoroacetyl-3,4,6-O-triacetyl-2-deoxy-β-D-glucopyranoside
CAS Number
137686-93-2
PubChem SID
164230460
PubChem CID
71307158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M337630 external link Add to cart
PubChem 71307158 external link
Data Source Data ID Price
TRC
M337630 external link Add to cart Please log in.
Data Source Data ID
PubChem 71307158 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.2916913  H Acceptors
H Donor LogD (pH = 5.5) 1.3346714 
LogD (pH = 7.4) 0.7611818  Log P 1.6787905 
Molar Refractivity 119.5219 cm3 Polarizability 47.271786 Å3
Polar Surface Area 152.76 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
217-220°C dec. expand Show data source
Storage Warning
Store in 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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