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7464-56-4 molecular structure
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(3S,4S,6S)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol

ChemBase ID: 159688
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+/m1/s1
InChIKey:
XJNKZTHFPGIJNS-IPVXCSAOSA-N

Cite this record

CBID:159688 http://www.chembase.cn/molecule-159688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S,6S)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol
IUPAC Traditional name
(3S,4S,6S)-2-(hydroxymethyl)-6-(prop-2-en-1-yloxy)oxane-3,4,5-triol
Synonyms
2-Propen-1-yl α-D-Glucopyranoside
α-D-Glucose Monoallyl Ether
Allyl α-D-Glucopyranoside
CAS Number
7464-56-4
PubChem SID
162253823
PubChem CID
46780124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A555250 external link Add to cart
PubChem 46780124 external link
Data Source Data ID Price
TRC
A555250 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780124 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
92-101°C expand Show data source
Storage Condition
-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

TRC TRC
Toronto Research Chemicals - A555250 external link
A useful synthetic intermediate for oligosaccharide synthesis.

REFERENCES

REFERENCES

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  • • Lee, R., et al.: J. Biol. Chem., 266, 4810 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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