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[4,5-Dibenzoyloxy-2-(chloromethyl)-6-methoxyoxan-3-yl] benzoate

PubChem CID
301612
Structure
[4,5-Dibenzoyloxy-2-(chloromethyl)-6-methoxyoxan-3-yl] benzoate_small.png
[4,5-Dibenzoyloxy-2-(chloromethyl)-6-methoxyoxan-3-yl] benzoate_3D_Structure.png
Molecular Formula
Synonyms
  • 17184-27-9
  • NSC179630
  • [4,5-dibenzoyloxy-2-(chloromethyl)-6-methoxyoxan-3-yl] benzoate
  • DTXSID50306741
  • NSC-179630
Molecular Weight
524.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[4,5-Dibenzoyloxy-2-(chloromethyl)-6-methoxyoxan-3-yl] benzoate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Bz(-2)[Bz(-3)][Bz(-4)]Hex1Me6Cl
IUPAC
methyl 2,3,4-tri-O-benzoyl-6-chloro-6-deoxy-hexopyranoside

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[4,5-dibenzoyloxy-2-(chloromethyl)-6-methoxyoxan-3-yl] benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C28H25ClO8/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(21(17-29)34-28)35-25(30)18-11-5-2-6-12-18/h2-16,21-24,28H,17H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

XAENKUBCGFPECH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

COC1C(C(C(C(O1)CCl)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C28H25ClO8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 CAS

17184-27-9

3.3.2 DSSTox Substance ID

3.3.3 NSC Number

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
524.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
524.1237954 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
524.1237954 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
97.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
757
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
5
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 2021.05.07)

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. EPA DSSTox
    [4,5-dibenzoyloxy-2-(chloromethyl)-6-methoxyoxan-3-yl] benzoate
    https://comptox.epa.gov/dashboard/DTXSID50306741
  3. Wikidata
    [4,5-dibenzoyloxy-2-(chloromethyl)-6-methoxyoxan-3-yl] benzoate
    https://www.wikidata.org/wiki/Q82054012
  4. PubChem
CONTENTS