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147157-97-9 molecular structure
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate

ChemBase ID: 155272
Molecular Formular: C20H20FNO9
Molecular Mass: 437.3725032
Monoisotopic Mass: 437.11220945
SMILES and InChIs

SMILES:
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)F)N1C(=O)c2ccccc2C1=O)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@H](COC(=O)C)O[C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)F
InChI:
InChI=1S/C20H20FNO9/c1-9(23)28-8-14-16(29-10(2)24)17(30-11(3)25)15(18(21)31-14)22-19(26)12-6-4-5-7-13(12)20(22)27/h4-7,14-18H,8H2,1-3H3/t14-,15-,16-,17-,18+/m1/s1
InChIKey:
YRVBOYANNCZRHU-ZKXLYKBJSA-N

Cite this record

CBID:155272 http://www.chembase.cn/molecule-155272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
Synonyms
2-Deoxy-2-phthalimido-3,4,6-tri-O-acetyl-α-D-glucopyranosyl fluoride
CAS Number
147157-97-9
MDL Number
MFCD00792660
PubChem SID
162249410
PubChem CID
71312112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D2806 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.187391  H Acceptors
H Donor LogD (pH = 5.5) 0.586844 
LogD (pH = 7.4) 0.586844  Log P 0.586844 
Molar Refractivity 97.9472 cm3 Polarizability 38.589287 Å3
Polar Surface Area 125.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Impurities
≤10% β-anomer expand Show data source
Linear Formula
C20H20NO9F expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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