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572-09-8 molecular structure
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[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-bromooxan-2-yl]methyl acetate

ChemBase ID: 92283
Molecular Formular: C14H19BrO9
Molecular Mass: 411.19926
Monoisotopic Mass: 410.02124419
SMILES and InChIs

SMILES:
O1[C@@H]([C@H]([C@H]([C@@H]([C@@H]1Br)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Canonical SMILES:
CC(=O)OC[C@H]1O[C@@H](Br)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12-,13+,14-/m1/s1
InChIKey:
CYAYKKUWALRRPA-XGFWRYKXSA-N

Cite this record

CBID:92283 http://www.chembase.cn/molecule-92283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-bromooxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-bromooxan-2-yl]methyl acetate
Synonyms
1-Bromo-2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranose
CAS Number
572-09-8
MDL Number
MFCD00063254
PubChem SID
162078981
PubChem CID
71299588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8800T external link Add to cart Please log in.
Data Source Data ID
PubChem 71299588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.3887714  LogD (pH = 7.4) -0.3887714 
Log P -0.3887714  Molar Refractivity 78.8836 cm3
Polarizability 32.837383 Å3 Polar Surface Area 114.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
89-90°C expand Show data source
Storage Warning
Irritant/Moisture Sensitive/Store at -20°C/Store under Argon expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR8800T external link
Stabilised with 2% calcium carbonate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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