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147118-35-2 molecular structure
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methyl (3R)-3-[(tert-butyldimethylsilyl)oxy]-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate

ChemBase ID: 287320
Molecular Formular: C31H39O4PSi
Molecular Mass: 534.698221
Monoisotopic Mass: 534.23552289
SMILES and InChIs

SMILES:
O=C(OC)C[C@H](O[Si](C)(C(C)(C)C)C)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
Canonical SMILES:
COC(=O)C[C@H](O[Si](C(C)(C)C)(C)C)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C31H39O4PSi/c1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,24,26H,22-23H2,1-6H3/t26-/m1/s1
InChIKey:
LKFANOWXMJEZDI-AREMUKBSSA-N

Cite this record

CBID:287320 http://www.chembase.cn/molecule-287320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3R)-3-[(tert-butyldimethylsilyl)oxy]-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
IUPAC Traditional name
methyl (3R)-3-[(tert-butyldimethylsilyl)oxy]-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
Synonyms
Methyl (3R)-3-(tert-butyldimethylsilyloxy)-5-oxo-6-triphenylphosphoranylidene hexanoate
CAS Number
147118-35-2
PubChem SID
180672851
PubChem CID
10007313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD137798 Please log in.
Data Source Data ID
PubChem 10007313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.507364  H Acceptors
H Donor LogD (pH = 5.5) 7.7257 
LogD (pH = 7.4) 7.7257  Log P 7.7257 
Molar Refractivity 148.7041 cm3 Polarizability 60.861042 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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