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3006-49-3 molecular structure
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(2R,3R,4S,5R)-4,5,6-tris(benzoyloxy)-2-[(benzoyloxy)methyl]oxan-3-yl benzoate

ChemBase ID: 176292
Molecular Formular: C41H32O11
Molecular Mass: 700.68618
Monoisotopic Mass: 700.19446184
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)O[C@@H]1[C@H](COC(=O)c2ccccc2)OC([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChI:
InChI=1S/C41H32O11/c42-36(27-16-6-1-7-17-27)47-26-32-33(49-37(43)28-18-8-2-9-19-28)34(50-38(44)29-20-10-3-11-21-29)35(51-39(45)30-22-12-4-13-23-30)41(48-32)52-40(46)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2/t32-,33-,34+,35-,41?/m1/s1
InChIKey:
JJNMLNFZFGSWQR-XBHBEMSESA-N

Cite this record

CBID:176292 http://www.chembase.cn/molecule-176292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R)-4,5,6-tris(benzoyloxy)-2-[(benzoyloxy)methyl]oxan-3-yl benzoate
IUPAC Traditional name
(2R,3R,4S,5R)-4,5,6-tris(benzoyloxy)-2-[(benzoyloxy)methyl]oxan-3-yl benzoate
Synonyms
D-Glucopyranose 1,2,3,4,6-Pentabenzoate
1,2,3,4,6-Penta-O-benzoyl-D-glucopyranoside
CAS Number
3006-49-3
PubChem SID
164232202
PubChem CID
11456758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P237525 external link Add to cart
PubChem 11456758 external link
Data Source Data ID Price
TRC
P237525 external link Add to cart Please log in.
Data Source Data ID
PubChem 11456758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.54396  LogD (pH = 7.4) 9.54396 
Log P 9.54396  Molar Refractivity 185.0334 cm3
Polarizability 72.64134 Å3 Polar Surface Area 140.73 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid 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 - P237525 external link
Protected D-Glucopyranose

REFERENCES

REFERENCES

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  • • Gauthier, C., et al.: Bioorg. Med. Chem., 14, 6713 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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