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60981-47-7 molecular structure
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[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[cyano(phenyl)methoxy]oxan-2-yl]methyl acetate

ChemBase ID: 177084
Molecular Formular: C22H25NO10
Molecular Mass: 463.4346
Monoisotopic Mass: 463.14784601
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC(c1ccccc1)C#N)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
N#CC(c1ccccc1)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C22H25NO10/c1-12(24)28-11-18-19(29-13(2)25)20(30-14(3)26)21(31-15(4)27)22(33-18)32-17(10-23)16-8-6-5-7-9-16/h5-9,17-22H,11H2,1-4H3/t17?,18-,19-,20+,21-,22-/m1/s1
InChIKey:
QTSUMWNLKZZILY-XKYVVYCSSA-N

Cite this record

CBID:177084 http://www.chembase.cn/molecule-177084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[cyano(phenyl)methoxy]oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[cyano(phenyl)methoxy]oxan-2-yl]methyl acetate
Synonyms
(R)-α-[(2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl)oxy]benzeneacetonitrile
(R)-Prunasin Tetraacetate
CAS Number
60981-47-7
PubChem SID
164232994
PubChem CID
71751863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P839025 external link Add to cart
PubChem 71751863 external link
Data Source Data ID Price
TRC
P839025 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.004974  H Acceptors
H Donor LogD (pH = 5.5) 0.9474505 
LogD (pH = 7.4) 0.9474505  Log P 0.9474505 
Molar Refractivity 106.7024 cm3 Polarizability 43.592495 Å3
Polar Surface Area 147.45 Å2 Rotatable Bonds 12 
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
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P839025 external link
Protected (R)-Prunasin.

REFERENCES

REFERENCES

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  • • Nakajima, N., et al.: Biosci., Biotechnol., Biochem., 62, 453 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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