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111902-03-5 molecular structure
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(2R,3S,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-ol

ChemBase ID: 137654
Molecular Formular: C18H38O4Si2
Molecular Mass: 374.66292
Monoisotopic Mass: 374.23086276
SMILES and InChIs

SMILES:
CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]([C@@H](C=CO1)O[Si](C)(C)C(C)(C)C)O
Canonical SMILES:
O[C@H]1[C@H](OC=C[C@H]1O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C
InChI:
InChI=1S/C18H38O4Si2/c1-17(2,3)23(7,8)21-13-15-16(19)14(11-12-20-15)22-24(9,10)18(4,5)6/h11-12,14-16,19H,13H2,1-10H3/t14-,15-,16-/m1/s1
InChIKey:
JVPOCCACFOBDEV-BZUAXINKSA-N

Cite this record

CBID:137654 http://www.chembase.cn/molecule-137654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-ol
IUPAC Traditional name
(2R,3S,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-ol
Synonyms
3,6-Di-O-(tert-butyldimethylsilyl)-D-galactal
3,6-二-O-(叔丁基二甲基甲硅烷基)-D-半乳醛
CAS Number
111902-03-5
MDL Number
MFCD01863627
PubChem SID
162231916
24873162
PubChem CID
14176660

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
498009 external link Add to cart Please log in.
Data Source Data ID
PubChem 14176660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.094732  H Acceptors
H Donor LogD (pH = 5.5) 3.9289 
LogD (pH = 7.4) 3.928899  Log P 3.9289 
Molar Refractivity 93.4753 cm3 Polarizability 41.478455 Å3
Polar Surface Area 47.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
235 °C(lit.) expand Show data source
Refractive Index
n20/D 1.458(lit.) expand Show data source
Optical Rotation
[α]22/D -40°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C18H38O4Si2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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