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Mayolide A

PubChem CID
6443335
Structure
Mayolide A_small.png
Mayolide A_3D_Structure.png
Molecular Formula
Synonyms
  • Mayolide A
  • (-)-Mayolide A
  • 114728-06-2
  • (4S,5S)-5-[(1E,5E)-2,6-dimethyl-10-oxoundeca-1,5-dienyl]-4-(2-hydroxyethyl)-3-methylideneoxolan-2-one
  • 2(3H)-Furanone, 5-((1E,5E)-2,6-dimethyl-10-oxo-1,5-undecadienyl)dihydro-4-(2-hydroxyethyl)-3-methylene-, (4S,5S)-
Molecular Weight
334.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-04-28
  • Modify:
    2024-12-07
Description
Mayolide A has been reported in Sinularia gibberosa with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Mayolide A.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,5S)-5-[(1E,5E)-2,6-dimethyl-10-oxoundeca-1,5-dienyl]-4-(2-hydroxyethyl)-3-methylideneoxolan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H30O4/c1-14(8-6-10-16(3)22)7-5-9-15(2)13-19-18(11-12-21)17(4)20(23)24-19/h7,13,18-19,21H,4-6,8-12H2,1-3H3/b14-7+,15-13+/t18-,19-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ABCZLPMJHOWHOA-PSRKKJRTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C/C(=C\CC/C(=C/[C@H]1[C@H](C(=C)C(=O)O1)CCO)/C)/CCCC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C20H30O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

114728-06-2

2.3.2 Metabolomics Workbench ID

2.3.3 Nikkaji 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
334.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
334.21440943 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
334.21440943 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
63.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
528
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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
2
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 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Literature

6.1 Consolidated References

7 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

8 Classification

8.1 ChemIDplus

8.2 LOTUS Tree

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS