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48149-72-0 molecular structure
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(3R,4S,6S)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol

ChemBase ID: 159687
Molecular Formular: C9H16O6
Molecular Mass: 220.21974
Monoisotopic Mass: 220.09468823
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C([C@H](OC1CO)OCC=C)O)O)O
Canonical SMILES:
C=CCO[C@H]1OC(CO)[C@@H]([C@@H](C1O)O)O
InChI:
InChI=1S/C9H16O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h2,5-13H,1,3-4H2/t5?,6-,7-,8?,9-/m0/s1
InChIKey:
XJNKZTHFPGIJNS-IDIMRBMGSA-N

Cite this record

CBID:159687 http://www.chembase.cn/molecule-159687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S,6S)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol
IUPAC Traditional name
(3R,4S,6S)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol
Synonyms
α-D-Glucose Monoallyl Ether
2-Propen-1-yl α-D-Glucopyranoside
NSC 404076
Allyl α-D-Galactopyranoside
CAS Number
48149-72-0
PubChem SID
162253822
PubChem CID
46780123

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A554750 external link Add to cart
PubChem 46780123 external link
Data Source Data ID Price
TRC
A554750 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780123 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.210525  H Acceptors
H Donor LogD (pH = 5.5) -1.5581629 
LogD (pH = 7.4) -1.5581696  Log P -1.5581629 
Molar Refractivity 49.8373 cm3 Polarizability 20.377367 Å3
Polar Surface Area 99.38 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 Solid expand Show data source
Melting Point
138-141°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A554750 external link
A useful synthetic intermediate for oligosaccharide synthesis.

REFERENCES

REFERENCES

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  • • Hiruma, K., et al.: J. Am. Chem. Soc., 118, 9265 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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