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87316-22-1 molecular structure
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(2R,3S,4R,5R)-6-[(tert-butyldiphenylsilyl)oxy]-2,3,4,5-tetrahydroxyhexanal

ChemBase ID: 151365
Molecular Formular: C22H30O6Si
Molecular Mass: 418.5555
Monoisotopic Mass: 418.18116521
SMILES and InChIs

SMILES:
CC(C)(C)[Si](c1ccccc1)(c1ccccc1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
Canonical SMILES:
O=C[C@@H]([C@H]([C@@H]([C@@H](CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)O)O)O)O
InChI:
InChI=1S/C22H30O6Si/c1-22(2,3)29(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-15-19(25)21(27)20(26)18(24)14-23/h4-14,18-21,24-27H,15H2,1-3H3/t18-,19+,20+,21+/m0/s1
InChIKey:
BSEPYXNJJUUAEY-DOIPELPJSA-N

Cite this record

CBID:151365 http://www.chembase.cn/molecule-151365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R)-6-[(tert-butyldiphenylsilyl)oxy]-2,3,4,5-tetrahydroxyhexanal
IUPAC Traditional name
(2R,3S,4R,5R)-6-[(tert-butyldiphenylsilyl)oxy]-2,3,4,5-tetrahydroxyhexanal
Synonyms
6-O-(tert-Butyldiphenylsilyl)-D-glucal
6-O-(叔丁基二苯基甲硅烷基)-D-葡萄烯糖
CAS Number
87316-22-1
MDL Number
MFCD01321278
PubChem SID
24870826
162245519
PubChem CID
71311512

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
472786 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311512 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.802486  H Acceptors
H Donor LogD (pH = 5.5) 2.0147998 
LogD (pH = 7.4) 2.014783  Log P 2.0148 
Molar Refractivity 106.5821 cm3 Polarizability 44.52526 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-9 °C(lit.) expand Show data source
Optical Rotation
[α]25/D +9°, c = 1.1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
Impurities
2% ethyl acetate expand Show data source
3% dichloromethane expand Show data source
Empirical Formula (Hill Notation)
C22H28O4Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 472786 external link
Application
Important building block for both solution- and solid-phase synthesis of oligosaccharides.1
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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