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Spiromastilactone J

PubChem CID
127026621
Structure
Spiromastilactone J_small.png
Spiromastilactone J_3D_Structure.png
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.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Spiromastilactone J.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(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)

2.1.2 InChI

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)

2.1.3 InChIKey

SXEAIYNDKQOFJM-SSDOTTSWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

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)

2.2 Molecular Formula

C19H16Cl4O6
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Metabolomics Workbench ID

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
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)

5 Literature

5.1 Consolidated References

6 Biological Test Results

6.1 BioAssay Results

7 Taxonomy

8 Classification

8.1 ChEBI Ontology

8.2 The Natural Products Atlas Classification

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS