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16741-27-8 molecular structure
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(2S,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-bromo-2-methyloxan-3-yl acetate

ChemBase ID: 158965
Molecular Formular: C12H17BrO7
Molecular Mass: 353.16318
Monoisotopic Mass: 352.01576488
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)Br)OC(=O)C)OC(=O)C)OC(=O)C)C
Canonical SMILES:
CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H](C)O[C@H]([C@H]1OC(=O)C)Br
InChI:
InChI=1S/C12H17BrO7/c1-5-9(18-6(2)14)10(19-7(3)15)11(12(13)17-5)20-8(4)16/h5,9-12H,1-4H3/t5-,9+,10+,11-,12+/m0/s1
InChIKey:
XUZQAPSYNYIKSR-BSOOIWJMSA-N

Cite this record

CBID:158965 http://www.chembase.cn/molecule-158965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-bromo-2-methyloxan-3-yl acetate
IUPAC Traditional name
(2S,3R,4R,5S,6S)-4,5-bis(acetyloxy)-6-bromo-2-methyloxan-3-yl acetate
Synonyms
2,3,4-Tri-O-acetyl-α-L-fucopyranosyl Bromide
6-Deoxy-α-L-galactopyranosyl Bromide 2,3,4-Triacetate
2,3,4-Tri-O-acetyl-6-deoxy-α-L-galactopyranosyl Bromide
Acetobromofucose
CAS Number
16741-27-8
PubChem SID
162253100
PubChem CID
11473643

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A161960 external link Add to cart
PubChem 11473643 external link
Data Source Data ID Price
TRC
A161960 external link Add to cart Please log in.
Data Source Data ID
PubChem 11473643 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.24044533  LogD (pH = 7.4) 0.24044533 
Log P 0.24044533  Molar Refractivity 68.1884 cm3
Polarizability 28.265905 Å3 Polar Surface Area 88.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chen, L., et al.: Bioorg. Med. Chem., 14, 8295 (2006)
  • • Valdez, C., et al.: J. Med. Chem., 51, 3961 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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