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109744-49-2 molecular structure
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(3R)-3-[(tert-butyldimethylsilyl)oxy]-5-methoxy-5-oxopentanoic acid

ChemBase ID: 795894
Molecular Formular: C12H24O5Si
Molecular Mass: 276.40146
Monoisotopic Mass: 276.1393004
SMILES and InChIs

SMILES:
C(=O)(C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C)O
Canonical SMILES:
COC(=O)C[C@H](O[Si](C(C)(C)C)(C)C)CC(=O)O
InChI:
InChI=1S/C12H24O5Si/c1-12(2,3)18(5,6)17-9(7-10(13)14)8-11(15)16-4/h9H,7-8H2,1-6H3,(H,13,14)/t9-/m1/s1
InChIKey:
CTZDWHZODOCMCT-SECBINFHSA-N

Cite this record

CBID:795894 http://www.chembase.cn/molecule-795894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-[(tert-butyldimethylsilyl)oxy]-5-methoxy-5-oxopentanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butyldimethylsilyl)oxy]-5-methoxy-5-oxopentanoic acid
Synonyms
(R)-3-((tert-ButyldiMethylsilyl)oxy)-5-Methoxy-5-oxopentanoic acid
CAS Number
109744-49-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1011 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1011 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3592606  H Acceptors
H Donor LogD (pH = 5.5) 0.6768859 
LogD (pH = 7.4) -1.1049012  Log P 1.8467 
Molar Refractivity 64.1167 cm3 Polarizability 27.816244 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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