Home > Compound List > Compound details
121289-20-1 molecular structure
click picture or here to close

tert-butyl({[(1R,3R,5R,6R)-5-[(tert-butyldimethylsilyl)oxy]-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy})dimethylsilane

ChemBase ID: 162220
Molecular Formular: C19H40O3Si2
Molecular Mass: 372.6901
Monoisotopic Mass: 372.2515982
SMILES and InChIs

SMILES:
C1[C@H](C[C@H]([C@]2([C@@H]1O2)C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
Canonical SMILES:
C[C@@]12O[C@@H]1C[C@H](C[C@H]2O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C19H40O3Si2/c1-17(2,3)23(8,9)21-14-12-15-19(7,20-15)16(13-14)22-24(10,11)18(4,5)6/h14-16H,12-13H2,1-11H3/t14-,15-,16-,19-/m1/s1
InChIKey:
NQALZHZPLDGLJR-YKTARERQSA-N

Cite this record

CBID:162220 http://www.chembase.cn/molecule-162220.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl({[(1R,3R,5R,6R)-5-[(tert-butyldimethylsilyl)oxy]-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy})dimethylsilane
IUPAC Traditional name
tert-butyl({[(1R,3R,5R,6R)-5-[(tert-butyldimethylsilyl)oxy]-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]oxy})dimethylsilane
Synonyms
[[(1R,2S,4R,6R)-1-Methyl-7-oxabicyclo[4.1.0]heptane-2,4-diyl]bis(oxy)]bis[(1,1-dimethylethyl)dimethyl-silane
(1R,2S,4R,6R)-2,4-Bis(tert-butyldimethylsilyloxy)-1-methyl-cyclohexane 1,2-Epoxide
CAS Number
121289-20-1
PubChem SID
162256355
PubChem CID
71314050

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B415805 external link Add to cart
PubChem 71314050 external link
Data Source Data ID Price
TRC
B415805 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314050 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.363  LogD (pH = 7.4) 4.363 
Log P 4.363  Molar Refractivity 94.4051 cm3
Polarizability 42.20676 Å3 Polar Surface Area 30.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B415805 external link
Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle