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121289-19-8 molecular structure
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tert-butyldimethyl{[(1R,2R,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]oxy}silane

ChemBase ID: 163262
Molecular Formular: C16H30O2Si
Molecular Mass: 282.4937
Monoisotopic Mass: 282.20150673
SMILES and InChIs

SMILES:
C1[C@H](C[C@H]([C@]2([C@@H]1O2)C)O[Si](C(C)(C)C)(C)C)C(=C)C
Canonical SMILES:
CC(=C)[C@H]1C[C@@H](O[Si](C(C)(C)C)(C)C)[C@]2([C@@H](C1)O2)C
InChI:
InChI=1S/C16H30O2Si/c1-11(2)12-9-13-16(6,17-13)14(10-12)18-19(7,8)15(3,4)5/h12-14H,1,9-10H2,2-8H3/t12-,13-,14-,16-/m1/s1
InChIKey:
MWZZSSGBPRVMNZ-IXYNUQLISA-N

Cite this record

CBID:163262 http://www.chembase.cn/molecule-163262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyldimethyl{[(1R,2R,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]oxy}silane
IUPAC Traditional name
tert-butyldimethyl{[(1R,2R,4R,6R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl]oxy}silane
Synonyms
(1,1-Dimethylethyl)dimethyl[[(1R,2S,4R,6R)-1-methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]hept-2-yl]oxy]-silane
6-tert-Butyldimethylsilyloxy-4-(1-methylethenyl)-1-methyl-cyclohexane 1,2-Epoxide
CAS Number
121289-19-8
PubChem SID
162257397
PubChem CID
11346597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691365 external link Add to cart
PubChem 11346597 external link
Data Source Data ID Price
TRC
B691365 external link Add to cart Please log in.
Data Source Data ID
PubChem 11346597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6326  LogD (pH = 7.4) 3.6326 
Log P 3.6326  Molar Refractivity 76.4504 cm3
Polarizability 32.81705 Å3 Polar Surface Area 21.76 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
Apperance
Pale Yellow Liquid 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 - B691365 external link
Intermediate in the preparation of Dihydroxyvitamin D3 and associated metabolites.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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