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10343-13-2 molecular structure
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[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(benzyloxy)oxan-2-yl]methyl acetate

ChemBase ID: 161955
Molecular Formular: C21H26O10
Molecular Mass: 438.42514
Monoisotopic Mass: 438.15259703
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OCc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(29-14(3)24)20(30-15(4)25)21(31-17)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
InChIKey:
XDMACMMTPGFUCZ-YMQHIKHWSA-N

Cite this record

CBID:161955 http://www.chembase.cn/molecule-161955.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-(benzyloxy)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(benzyloxy)oxan-2-yl]methyl acetate
Synonyms
Phenylmethyl β-D-Glucopyranoside 2,3,4,6-Tetraacetate
Benzyl β-D-Glucopyranoside Tetraacetate
Benzyl 2,3,4,6-Tetra-O-acetyl-β-D-Glucopyranoside
CAS Number
10343-13-2
PubChem SID
162256090
PubChem CID
2728829

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B294450 external link Add to cart
PubChem 2728829 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 2728829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1995621  LogD (pH = 7.4) 1.1995621 
Log P 1.1995621  Molar Refractivity 101.8932 cm3
Polarizability 41.86813 Å3 Polar Surface Area 123.66 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
Melting Point
92-94°C expand Show data source
Storage Condition
Refrigerator 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
  • • Fujita, T., et al.: Chem. Pharm. Bull., 43, 920 (1995)
  • • Straubinger, M., et al.: J. Agric. Food Chem., 46, 3238 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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