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Erythro-Pentonic acid, 2-deoxy-3,4,5-tris-O-(trimethylsilyl)-, trimethylsilyl ester

PubChem CID
528638
Structure
Erythro-Pentonic acid, 2-deoxy-3,4,5-tris-O-(trimethylsilyl)-, trimethylsilyl ester_small.png
Erythro-Pentonic acid, 2-deoxy-3,4,5-tris-O-(trimethylsilyl)-, trimethylsilyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • Erythro-Pentonic acid, 2-deoxy-3,4,5-tris-O-(trimethylsilyl)-, trimethylsilyl ester
  • Threonic acid, TMS
  • 2-Deoxy-erythro-pentonic acid, tetrakis-TMS
  • Ribonic acid, 2-desoxy-tetrakis-O-(trimethylsilyl)-
  • Trimethylsilyl 2-deoxy-3,4,5-tris-O-(trimethylsilyl)-erythro-pentonate
Molecular Weight
438.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Erythro-Pentonic acid, 2-deoxy-3,4,5-tris-O-(trimethylsilyl)-, trimethylsilyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

trimethylsilyl 3,4,5-tris(trimethylsilyloxy)pentanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C17H42O5Si4/c1-23(2,3)19-14-16(21-25(7,8)9)15(20-24(4,5)6)13-17(18)22-26(10,11)12/h15-16H,13-14H2,1-12H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

YBBDPOSMYVZLKS-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[Si](C)(C)OCC(C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H42O5Si4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
438.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
438.21093057 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
438.21093057 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
54 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
444
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 5
View All
NIST Number
62759
Library
Main library
Total Peaks
249
m/z Top Peak
73
m/z 2nd Highest
147
m/z 3rd Highest
75
Thumbnail
Thumbnail
2 of 5
View All
NIST Number
149616
Library
Main library
Total Peaks
233
m/z Top Peak
73
m/z 2nd Highest
147
m/z 3rd Highest
205
Thumbnail
Thumbnail

6 Information Sources

  1. Japan Chemical Substance Dictionary (Nikkaji)
  2. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Erythro-Pentonic acid, 2-deoxy-3,4,5-tris-O-(trimethylsilyl)-, trimethylsilyl ester
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    RIBONIC ACID, 2-DESOXY-TETRAKIS-O-(TRIMETHYLSILYL)-
    https://spectrabase.com/spectrum/JRFFK16wqjZ
    Trimethylsilyl 2-deoxy-3,4,5-tris-O-(trimethylsilyl)pentonate
    https://spectrabase.com/spectrum/2QagB3VDdkh
  4. PubChem
CONTENTS