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2484-55-1 molecular structure
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[(3aS,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-tetrahydro-2H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 4-methylbenzene-1-sulfonate

ChemBase ID: 171882
Molecular Formular: C23H28O10S2
Molecular Mass: 528.59242
Monoisotopic Mass: 528.1123891
SMILES and InChIs

SMILES:
[C@@H]1(O)[C@H](COS(=O)(=O)c2ccc(cc2)C)O[C@@]2(COS(=O)(=O)c3ccc(cc3)C)OC(O[C@H]12)(C)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1O[C@@]2([C@@H]([C@@H]1O)OC(O2)(C)C)COS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C23H28O10S2/c1-15-5-9-17(10-6-15)34(25,26)29-13-19-20(24)21-23(31-19,33-22(3,4)32-21)14-30-35(27,28)18-11-7-16(2)8-12-18/h5-12,19-21,24H,13-14H2,1-4H3/t19-,20+,21-,23-/m0/s1
InChIKey:
RWMGKKKBAWACGX-KGSLCBSSSA-N

Cite this record

CBID:171882 http://www.chembase.cn/molecule-171882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3aS,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-tetrahydro-2H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
[(3aS,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-{[(4-methylbenzenesulfonyl)oxy]methyl}-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 4-methylbenzenesulfonate
Synonyms
2,3-O-(1-Methylethylidene)-α-L-sorbofuranose 1,6-Bis(4-methylbenzene-sulfonate)
2,3-O-Isopropylidene 1,6-Di-p-toluenesulfonate α-L-Sorbofuranose
2,3-O-Isopropylidene-1,6-ditosyl-L-sorboseSee D494335
CAS Number
2484-55-1
PubChem SID
164227792
PubChem CID
71749601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I824925 external link Add to cart
PubChem 71749601 external link
Data Source Data ID Price
TRC
I824925 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.951753  H Acceptors
H Donor LogD (pH = 5.5) 4.0726485 
LogD (pH = 7.4) 4.0726476  Log P 4.0726485 
Molar Refractivity 124.4532 cm3 Polarizability 51.094276 Å3
Polar Surface Area 134.66 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
118-120°C 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 - I824925 external link
Used in the synthesis of oxy-bridged bicyclic aza-sugar and thio-sugar as potential glycosidase inhibitors.

REFERENCES

REFERENCES

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  • • Hoffman, D., et al.: Biochemistry, 7, 4479 (1968)
  • • Yoshikawa, M., et al.: Bioorg. Med. Chem., 10, 1547 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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