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104013-04-9 molecular structure
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[(2R,3R,4S,5S)-3,5,6-tris(acetyloxy)-4-chlorooxan-2-yl]methyl acetate

ChemBase ID: 164178
Molecular Formular: C14H19ClO9
Molecular Mass: 366.74826
Monoisotopic Mass: 366.07175987
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)Cl)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)Cl)OC(=O)C
InChI:
InChI=1S/C14H19ClO9/c1-6(16)20-5-10-12(21-7(2)17)11(15)13(22-8(3)18)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12-,13-,14?/m1/s1
InChIKey:
PVHZACAHYMQZEZ-DYPLGBCKSA-N

Cite this record

CBID:164178 http://www.chembase.cn/molecule-164178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5S)-3,5,6-tris(acetyloxy)-4-chlorooxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5S)-3,5,6-tris(acetyloxy)-4-chlorooxan-2-yl]methyl acetate
Synonyms
3-Chloro-3-deoxy-D-glucopyranose Tetraacetate
3-Chloro-3-deoxy-1,2,4,6-tetra-O-acetyl-D-glucopyranose
CAS Number
104013-04-9
PubChem SID
162258313
PubChem CID
57346358

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365225 external link Add to cart
PubChem 57346358 external link
Data Source Data ID Price
TRC
C365225 external link Add to cart Please log in.
Data Source Data ID
PubChem 57346358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.18655428  LogD (pH = 7.4) 0.18655428 
Log P 0.18655428  Molar Refractivity 75.5804 cm3
Polarizability 31.791758 Å3 Polar Surface Area 114.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
113-117°C 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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