4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[hydroxy(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
PubChem CID
323437
Structure
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).
Chemical Structure Depiction
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)
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)
UNWCWBJEKCTIML-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
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)
C22H24O8
Computed by PubChem 2.2 (PubChem release 2024.11.20)
17187-78-9
17187-82-5
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Podorhizol (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=UNWCWBJEKCTIML-UHFFFAOYSA-N
- DTP/NCILICENSEUnless 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
- EPA DSSTox4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[hydroxy(3,4,5-trimethoxyphenyl)methyl]oxolan-2-onehttps://comptox.epa.gov/dashboard/DTXSID50938061
- SpectraBase3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-piperonyl-tetrahydrofuran-2-onehttps://spectrabase.com/spectrum/2ChEN2ksC4V
- Wikidata4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[hydroxy(3,4,5-trimethoxyphenyl)methyl]oxolan-2-onehttps://www.wikidata.org/wiki/Q82914310
- PubChem
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/LOTUS Treehttps://lotus.naturalproducts.net/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 392620840https://pubchem.ncbi.nlm.nih.gov/substance/392620840
CONTENTS