Spiromastilactone J
PubChem CID
127026621
Structure
Molecular Formula
Synonyms
- Spiromastilactone J
- CHEMBL3771145
- CHEBI:228029
- (3R)-4,6-dichloro-7-(3,5-dichloro-2,4-dihydroxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzouran-1-one
Molecular Weight
482.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2017-06-06
- Modify:2024-12-07
Description
Spiromastilactone J is an aromatic ether.
Chemical Structure Depiction
(3R)-4,6-dichloro-7-(3,5-dichloro-2,4-dihydroxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C19H16Cl4O6/c1-3-5-6-10(20)14(24)12(22)16(26)17(6)29-18-9-8(7(4-2)28-19(9)27)11(21)15(25)13(18)23/h7,24-26H,3-5H2,1-2H3/t7-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
SXEAIYNDKQOFJM-SSDOTTSWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CCCC1=C(C(=C(C(=C1Cl)O)Cl)O)OC2=C(C(=C(C3=C2C(=O)O[C@@H]3CC)Cl)O)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C19H16Cl4O6
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
482.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
481.967149 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
479.970099 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
96.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
597
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
1
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 2016.09.28)
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
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChEBISpiromastilactone Jhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:228029
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Metabolomics WorkbenchSpiromastilactone Jhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=162583
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsSpiromastilactone Jhttps://www.npatlas.org/explore/compounds/NPA030096The Natural Products Atlas Classificationhttps://www.npatlas.org/
- WikidataSpiromastilactone Jhttps://www.wikidata.org/wiki/Q110170063
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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