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132891-79-3 molecular structure
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(2R,3R,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate

ChemBase ID: 301784
Molecular Formular: C20H40O5Si2
Molecular Mass: 416.6996
Monoisotopic Mass: 416.24142744
SMILES and InChIs

SMILES:
CC(=O)O[C@@H]1[C@H](OC=C[C@H]1O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC=C[C@H]1O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C20H40O5Si2/c1-15(21)24-18-16(25-27(10,11)20(5,6)7)12-13-22-17(18)14-23-26(8,9)19(2,3)4/h12-13,16-18H,14H2,1-11H3/t16-,17-,18+/m1/s1
InChIKey:
YJGRGQBNRGUEAY-KURKYZTESA-N

Cite this record

CBID:301784 http://www.chembase.cn/molecule-301784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
IUPAC Traditional name
(2R,3R,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
Synonyms
4-O-Acetyl-3,6-di-O-tert-butyldimethylsilyl-D-glucal
CAS Number
132891-79-3
MDL Number
MFCD01321282

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.358  LogD (pH = 7.4) 4.358 
Log P 4.358  Molar Refractivity 102.6268 cm3
Polarizability 45.31789 Å3 Polar Surface Area 53.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
324°C expand Show data source
Flash Point
>113°C(235°F) expand Show data source
Density
0.968 expand Show data source
Refractive Index
1.4560 expand Show data source
Optical Rotation
-19 (c=2.1 in chloroform) expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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