Daldinin C
PubChem CID
139584446
Structure
Molecular Formula
Synonyms
- Daldinin C
- CHEBI:202100
- [(3R,4R,7S)-3',7-diacetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl] (Z)-2-methylbut-2-enoate
Molecular Weight
476.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-11-04
- Modify:2024-12-07
Description
Daldinin C is a benzopyran.
[(3R,4R,7S)-3',7-diacetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl] (Z)-2-methylbut-2-enoate has been reported in Penicillium thymicola with data available.
Chemical Structure Depiction
[(3R,4R,7S)-3',7-diacetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl] (Z)-2-methylbut-2-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C24H28O10/c1-7-12(2)22(29)32-21-16-10-18(27)23(6,34-15(5)26)20(28)17(16)11-30-24(21)19(31-14(4)25)9-8-13(3)33-24/h7,10-11,13,19,21H,8-9H2,1-6H3/b12-7-/t13?,19?,21-,23+,24+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
SCMPMWDKGKPHAZ-ZVKOEECRSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C/C=C(/C)\C(=O)O[C@@H]1C2=CC(=O)[C@](C(=O)C2=CO[C@]13C(CCC(O3)C)OC(=O)C)(C)OC(=O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C24H28O10
Computed by PubChem 2.1 (PubChem release 2019.06.18)
daldinin C
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
476.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
476.16824709 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
476.16824709 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
132Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1030
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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 2019.06.18)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/[(3R,4R,7S)-3',7-diacetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl] (Z)-2-methylbut-2-enoatehttps://www.wikidata.org/wiki/Q77369156LOTUS Treehttps://lotus.naturalproducts.net/
- The Natural Products AtlasLICENSEThe Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.https://www.npatlas.org/termsThe Natural Products Atlas Classificationhttps://www.npatlas.org/
- Metabolomics Workbench
- WikidataDaldinin Chttps://www.wikidata.org/wiki/Q77369156
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS