An official website of the United States government

alpha-D-Galactopyranoside, methyl-4-O-octyl-

PubChem CID
91693612
Structure
alpha-D-Galactopyranoside, methyl-4-O-octyl-_small.png
alpha-D-Galactopyranoside, methyl-4-O-octyl-_3D_Structure.png
Molecular Formula
Synonyms
  • Methyl 4-O-octylhexopyranoside #
  • UPUVYYMPHDXDLE-ZSAUSMIDSA-N
  • .alpha.-D-Galactopyranoside, methyl-4-O-octyl-
Molecular Weight
306.39 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-04-28
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
alpha-D-Galactopyranoside, methyl-4-O-octyl-.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
octyl(-4)a-Gal1Me
IUPAC
methyl 4-O-octyl-alpha-D-galacto-hexopyranoside

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-2-methoxy-5-octoxyoxane-3,4-diol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C15H30O6/c1-3-4-5-6-7-8-9-20-14-11(10-16)21-15(19-2)13(18)12(14)17/h11-18H,3-10H2,1-2H3/t11-,12-,13-,14+,15+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

UPUVYYMPHDXDLE-ZSAUSMIDSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

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

3.2 Molecular Formula

C15H30O6
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
306.39 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
306.20423867 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
306.20423867 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
88.4Ų
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
263
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
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 GC-MS

1 of 2
NIST Number
157050
Library
Main library
Total Peaks
152
m/z Top Peak
57
m/z 2nd Highest
185
m/z 3rd Highest
60
Thumbnail
Thumbnail
2 of 2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

7 Information Sources

  1. 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
    .alpha.-D-Galactopyranoside, methyl-4-O-octyl-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    Methyl 4-O-octylhexopyranoside
    https://spectrabase.com/spectrum/8BBZy1D6VsQ
  3. PubChem
CONTENTS