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[(2S,4S,5R,6S)-4,6-Diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

PubChem CID
71312798
Structure
[(2S,4S,5R,6S)-4,6-Diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate_small.png
[(2S,4S,5R,6S)-4,6-Diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate_3D_Structure.png
Molecular Formula
Synonyms
  • 1260591-45-4
  • [(2S,4S,5R,6S)-4,6-Diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
  • ACETYL 2-DEOXY-2-PHTHALIMIDO-4-DEOXY-3,6-DI-O-ACETYL-BETA-D-GLUCOPYRANOSIDE
  • 1,3,6-Tri-O-acetyl-2,4-dideoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-beta-D-xylo-hexopyranose
  • DTXSID30746924
Molecular Weight
419.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2013-05-17
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(2S,4S,5R,6S)-4,6-Diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,4S,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C20H21NO9/c1-10(22)27-9-13-8-16(28-11(2)23)17(20(30-13)29-12(3)24)21-18(25)14-6-4-5-7-15(14)19(21)26/h4-7,13,16-17,20H,8-9H2,1-3H3/t13-,16-,17+,20+/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

KLEJARSCWMKSCH-FVINJOMDSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC(=O)OC[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC(=O)C)N2C(=O)C3=CC=CC=C3C2=O)OC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C20H21NO9
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

1260591-45-4

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
419.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
419.12163125 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
419.12163125 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
126Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
712
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
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 2021.10.14)

5 Chemical Vendors

6 Information Sources

  1. EPA DSSTox
    1,3,6-Tri-O-acetyl-2,4-dideoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-beta-D-xylo-hexopyranose
    https://comptox.epa.gov/dashboard/DTXSID30746924
  2. Wikidata
    1,3,6-Tri-O-acetyl-2,4-dideoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-beta-D-xylo-hexopyranose
    https://www.wikidata.org/wiki/Q82695678
  3. PubChem
CONTENTS