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210700-52-0 molecular structure
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tert-butyl({[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy})dimethylsilane

ChemBase ID: 163405
Molecular Formular: C26H44OSi
Molecular Mass: 400.71246
Monoisotopic Mass: 400.31614256
SMILES and InChIs

SMILES:
C1(CCCC(=C1/C=C/C(=C\C=C\C(=C\CO[Si](C(C)(C)C)(C)C)\C)/C)C)(C)C
Canonical SMILES:
C/C(=C\CO[Si](C(C)(C)C)(C)C)/C=C/C=C(\C=C\C1=C(C)CCCC1(C)C)/C
InChI:
InChI=1S/C26H44OSi/c1-21(16-17-24-23(3)15-12-19-26(24,7)8)13-11-14-22(2)18-20-27-28(9,10)25(4,5)6/h11,13-14,16-18H,12,15,19-20H2,1-10H3/b14-11+,17-16+,21-13-,22-18+
InChIKey:
MXLHWHHSTDVNQC-CHOXORPOSA-N

Cite this record

CBID:163405 http://www.chembase.cn/molecule-163405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl({[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy})dimethylsilane
IUPAC Traditional name
tert-butyl({[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy})dimethylsilane
Synonyms
(1,1-Dimethylethyl)[[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenyl]oxy]dimethylsilane
9-cis-(tert-Butyldimethylsilyl)retinyl Ether
CAS Number
210700-52-0
PubChem SID
162257540
PubChem CID
11014877

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691690 external link Add to cart
PubChem 11014877 external link
Data Source Data ID Price
TRC
B691690 external link Add to cart Please log in.
Data Source Data ID
PubChem 11014877 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.1855  LogD (pH = 7.4) 7.1855 
Log P 7.1855  Molar Refractivity 127.7715 cm3
Polarizability 50.40884 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds 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
Hexane expand Show data source
Apperance
Light Yellow Oil 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 - B691690 external link
Intermediate for the synthesis of 9-cis-Retinoids

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rosen, J., et al.: J. Med. Chem., 38, 4855 (1995)
  • • Haupt, U., et al.: Biochem., 36, 2 (1997).
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PATENTS

PATENTS

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INTERNET

INTERNET

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