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1256376-21-2 molecular structure
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(2S,3S,4R)-2-azido-3,4-bis[(tert-butyldimethylsilyl)oxy]octadecan-1-ol

ChemBase ID: 160981
Molecular Formular: C30H65N3O3Si2
Molecular Mass: 572.0264
Monoisotopic Mass: 571.45644602
SMILES and InChIs

SMILES:
OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)N=[N+]=[N-]
Canonical SMILES:
CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](N=[N+]=[N-])CO)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C30H65N3O3Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-27(35-37(8,9)29(2,3)4)28(26(25-34)32-33-31)36-38(10,11)30(5,6)7/h26-28,34H,12-25H2,1-11H3/t26-,27+,28-/m0/s1
InChIKey:
XIAFYLGSFHUSBQ-IARZGTGTSA-N

Cite this record

CBID:160981 http://www.chembase.cn/molecule-160981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R)-2-azido-3,4-bis[(tert-butyldimethylsilyl)oxy]octadecan-1-ol
IUPAC Traditional name
(2S,3S,4R)-2-azido-3,4-bis[(tert-butyldimethylsilyl)oxy]octadecan-1-ol
Synonyms
(2S,3S,4R)-2-Azido-3,4-bis(tert-butyldimethylsilyl)-1,3,4-octadecanetriol
(2S,3S,4R)-2-Azido-3,4-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-octadecanol
(2S,3S,4R)-2-Azido-3,4-bis[(tert-butyldimethylsilyl)oxy]-1-octadecanol
CAS Number
1256376-21-2
PubChem SID
162255116
PubChem CID
46780515

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A822400 external link Add to cart
PubChem 46780515 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 46780515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.804113  H Acceptors
H Donor LogD (pH = 5.5) 9.4328 
LogD (pH = 7.4) 9.4328  Log P 9.4929 
Molar Refractivity 156.6221 cm3 Polarizability 66.10614 Å3
Polar Surface Area 68.12 Å2 Rotatable Bonds 23 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colorless Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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