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Methyl triacetyl-6-deoxy-beta-L-idopyranoside

PubChem CID
134765152
Structure
Methyl triacetyl-6-deoxy-beta-L-idopyranoside_small.png
Methyl triacetyl-6-deoxy-beta-L-idopyranoside_3D_Structure.png
Molecular Formula
Synonyms
METHYL TRIACETYL-6-DEOXY-BETA-L-IDOPYRANOSIDE
Molecular Weight
304.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2018-09-05
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl triacetyl-6-deoxy-beta-L-idopyranoside.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
6-deoxy-Hex1Me2Ac3Ac4Ac
IUPAC
methyl 2,3,4-tri-O-acetyl-6-deoxy-hexopyranoside

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(2S,4R,5R)-4,5-diacetyloxy-6-methoxy-2-methyloxan-3-yl] acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C13H20O8/c1-6-10(19-7(2)14)11(20-8(3)15)12(21-9(4)16)13(17-5)18-6/h6,10-13H,1-5H3/t6-,10?,11+,12+,13?/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

RTVWBDNQHISFHI-ZEDCYTHJSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C[C@H]1C([C@H]([C@H](C(O1)OC)OC(=O)C)OC(=O)C)OC(=O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C13H20O8
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
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
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
304.11581759 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
304.11581759 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
97.4Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
407
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
3
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 2016.09.28)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 GC-MS

1 of 2
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI RMU-6L
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

43 99.99

115 66.90

157 50

113 23.80

217 22.70

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 2
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI RMU-6L
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

43 99.99

157 25.10

115 14.20

100 11.50

83 11.50

Thumbnail
Thumbnail
License
CC BY-NC-SA

7 Information Sources

CONTENTS