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4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[hydroxy(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

PubChem CID
323437
Structure
4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[hydroxy(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one_small.png
4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[hydroxy(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one_3D_Structure.png
Molecular Formula
Synonyms
  • 17187-78-9
  • SCHEMBL12439960
  • DTXSID50938061
  • NSC283789
  • NSC283790
Molecular Weight
416.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18
See also: Podorhizol (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[hydroxy(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

UNWCWBJEKCTIML-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC1=CC(=CC(=C1OC)OC)C(C2C(COC2=O)CC3=CC4=C(C=C3)OCO4)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H24O8
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

17187-78-9
17187-82-5

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 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
416.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
416.14711772 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
416.14711772 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
92.7 Ų
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
571
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Source of Spectrum
KC-1988-1621-16
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Literature

7.1 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Classification

9.1 LOTUS Tree

9.2 MolGenie Organic Chemistry Ontology

10 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-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[hydroxy(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    https://comptox.epa.gov/dashboard/DTXSID50938061
  3. SpectraBase
    3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-piperonyl-tetrahydrofuran-2-one
    https://spectrabase.com/spectrum/2ChEN2ksC4V
  4. Wikidata
    4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[hydroxy(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    https://www.wikidata.org/wiki/Q82914310
  5. PubChem
  6. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS