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4536-08-7 molecular structure
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(4S,5S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol

ChemBase ID: 165935
Molecular Formular: C6H11FO5
Molecular Mass: 182.1469432
Monoisotopic Mass: 182.05905167
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C(C(OC1CF)O)O)O)O
Canonical SMILES:
FCC1OC(O)C([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C6H11FO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1H2/t2?,3-,4+,5?,6?/m1/s1
InChIKey:
SHFYXYMHVMDNPY-DLABPRKASA-N

Cite this record

CBID:165935 http://www.chembase.cn/molecule-165935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,5S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
IUPAC Traditional name
(4S,5S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
Synonyms
6-Deoxy-6-fluoroglucose
D-Glucose 6-fluorohydrin
6-Deoxy-6-fluoro-D-glucose
CAS Number
4536-08-7
PubChem SID
162260068
PubChem CID
71315464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D235110 external link Add to cart
PubChem 71315464 external link
Data Source Data ID Price
TRC
D235110 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.29787  H Acceptors
H Donor LogD (pH = 5.5) -2.041448 
LogD (pH = 7.4) -2.0415022  Log P -2.0414474 
Molar Refractivity 34.2313 cm3 Polarizability 14.344319 Å3
Polar Surface Area 90.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
120-126°C 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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