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139356-33-5 molecular structure
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methyl (3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-1-hydroxycyclohexane-1-carboxylate

ChemBase ID: 162274
Molecular Formular: C20H42O5Si2
Molecular Mass: 418.71548
Monoisotopic Mass: 418.25707751
SMILES and InChIs

SMILES:
C1[C@H](C[C@@H](CC1(O)C(=O)OC)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
Canonical SMILES:
COC(=O)C1(O)C[C@H](C[C@@H](C1)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C20H42O5Si2/c1-18(2,3)26(8,9)24-15-12-16(25-27(10,11)19(4,5)6)14-20(22,13-15)17(21)23-7/h15-16,22H,12-14H2,1-11H3/t15-,16-/m0/s1
InChIKey:
WNYWWPLFOPIFQS-HOTGVXAUSA-N

Cite this record

CBID:162274 http://www.chembase.cn/molecule-162274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-1-hydroxycyclohexane-1-carboxylate
IUPAC Traditional name
methyl (3S,5S)-3,5-bis[(tert-butyldimethylsilyl)oxy]-1-hydroxycyclohexane-1-carboxylate
Synonyms
(3S,5S)-3,5-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-hydroxy-cyclohexanecarboxylic Acid Methyl Ester
CAS Number
139356-33-5
PubChem SID
162256409
PubChem CID
11825917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B429815 external link Add to cart
PubChem 11825917 external link
Data Source Data ID Price
TRC
B429815 external link Add to cart Please log in.
Data Source Data ID
PubChem 11825917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.203424  H Acceptors
H Donor LogD (pH = 5.5) 3.4238 
LogD (pH = 7.4) 3.423793  Log P 3.4238 
Molar Refractivity 103.0734 cm3 Polarizability 45.4913 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
CD3OD expand Show data source
CDCl3 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B429815 external link
Used in the preparation of Vitamin D compounds.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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