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118456-54-5 molecular structure
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methyl 7-[(3R)-5-oxo-3-[(triethylsilyl)oxy]cyclopent-1-en-1-yl]heptanoate

ChemBase ID: 176062
Molecular Formular: C19H34O4Si
Molecular Mass: 354.55636
Monoisotopic Mass: 354.2226361
SMILES and InChIs

SMILES:
C1[C@H](C=C(C1=O)CCCCCCC(=O)OC)O[Si](CC)(CC)CC
Canonical SMILES:
COC(=O)CCCCCCC1=C[C@@H](CC1=O)O[Si](CC)(CC)CC
InChI:
InChI=1S/C19H34O4Si/c1-5-24(6-2,7-3)23-17-14-16(18(20)15-17)12-10-8-9-11-13-19(21)22-4/h14,17H,5-13,15H2,1-4H3/t17-/m0/s1
InChIKey:
CVUYUBZMSCEMFT-KRWDZBQOSA-N

Cite this record

CBID:176062 http://www.chembase.cn/molecule-176062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 7-[(3R)-5-oxo-3-[(triethylsilyl)oxy]cyclopent-1-en-1-yl]heptanoate
IUPAC Traditional name
methyl 7-[(3R)-5-oxo-3-[(triethylsilyl)oxy]cyclopent-1-en-1-yl]heptanoate
Synonyms
Methyl-7-[5-oxo-3(R)-[triethylsilyl)oxy]-1-cyclopenten-1-yl]heptanoate
(3R)-5-Oxo-3-[(triethylsilyl)oxy]-1-cyclopentene-1-heptanoic Acid Methyl Ester
CAS Number
118456-54-5
PubChem SID
164231972
PubChem CID
10832001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O864900 external link Add to cart
PubChem 10832001 external link
Data Source Data ID Price
TRC
O864900 external link Add to cart Please log in.
Data Source Data ID
PubChem 10832001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.63129  H Acceptors
H Donor LogD (pH = 5.5) 4.654 
LogD (pH = 7.4) 4.654  Log P 4.654 
Molar Refractivity 94.7871 cm3 Polarizability 39.21879 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Colourless 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 - O864900 external link
Intermediate for the synthesis of Misoprostol.

REFERENCES

REFERENCES

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  • • Rodriguez, A., et al.: Eur. J. Org. Chem., 10, 2655 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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