6H-Dibenzo[b,d]pyran-6-one
PubChem CID
16173
Structure
Molecular Formula
Synonyms
- 6H-benzo[c]chromen-6-one
- 2005-10-9
- 6H-Dibenzo[b,d]pyran-6-one
- Benzo[c]chromen-6-one
- 3,4-benzocoumarin
Molecular Weight
196.20 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2024-12-06
Description
6H-dibenzo[b,d]pyran-6-one is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite.
6H-Dibenzo[b,d]pyran-6-one has been reported in Solanum lycopersicum with data available.
Chemical Structure Depiction
benzo[c]chromen-6-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
TVKNXKLYVUVOCV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1=CC=C2C(=C1)C3=CC=CC=C3OC2=O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C13H8O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 6H-dibenzo(b,d)pyran-6-one
- 6H-dibenzo-(b,d)-pyran-6-one
- phenanthrene lactone
- 6H-benzo[c]chromen-6-one
- 2005-10-9
- 6H-Dibenzo[b,d]pyran-6-one
- Benzo[c]chromen-6-one
- 3,4-benzocoumarin
- 6H-Dibenzo-(b,d)-pyran-6-one
- 6H-DIBENZO(b,d)PYRAN-6-ONE
- CHEBI:86511
- CHEMBL6355
- 2-Hydroxy-2'-carboxydiphenyllactone
- NSC-407876
- 6-Dibenzopyrone
- Benzo[c]coumarin
- 6H-Dibenzo(b,d)pyran, 6-oxo-
- Dibenzo[b,d]pyrone
- Phenanthrene lactone
- MFCD00027376
- NSC407876
- NSC 407876
- BRN 0140721
- AI3-22911
- RS9S4KQR7W
- 6H-Dibenzo[b, 6-oxo-
- SCHEMBL304367
- WLN: T B666 HOVJ
- DTXSID80173867
- TVKNXKLYVUVOCV-UHFFFAOYSA-N
- CAA00510
- BDBM50215547
- STK290990
- AKOS005427966
- CCG-314912
- DS-3174
- DA-60516
- HY-109714
- 2'-Hydroxy-2-biphenylcarboxylic acid lactone
- CS-0033870
- A10856
- 2-Biphenylcarboxylic acid, 2'-hydroxy-, lactone
- 5-17-10-00446 (Beilstein Handbook Reference)
- 2-Biphenylcarboxylic acid, 2'-hydroxy-, delta-lactone
- Q27159205
- InChI=1/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
196.20 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3
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
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
196.052429494 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
196.052429494 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
261
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
0
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 2011.04.04)
Semi-standard non-polar
325.87
1D NMR Spectra
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
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=TVKNXKLYVUVOCV-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/6H-Dibenzo[b,d]pyran-6-onehttps://commonchemistry.cas.org/detail?cas_rn=2005-10-9
- ChemIDplus6H-Dibenzo-(b,d)-pyran-6-onehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0002005109ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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-reuse6H-Dibenzo[b,d]pyran-6-onehttps://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=407876
- EPA DSSTox6H-Dibenzo-(b,d)-pyran-6-onehttps://comptox.epa.gov/dashboard/DTXSID80173867CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking6H-Benzo[c]chromen-6-onehttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/RS9S4KQR7W
- ChEBI6H-dibenzo[b,d]pyran-6-onehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86511
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/6H-Dibenzo[b,d]pyran-6-onehttps://www.wikidata.org/wiki/Q27159205LOTUS Treehttps://lotus.naturalproducts.net/
- 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)Benzo[C]Chromen-6-Onehttps://bidd.group/NPASS/compound.php?compoundID=NPC107846
- Metabolomics WorkbenchBenzo[C]Chromen-6-Onehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143420
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law6H-Dibenzo(b,d)pyran-6-onehttp://www.nist.gov/srd/nist1a.cfm
- NMRShiftDB
- SpectraBaseBENZO-[C]-CHROMEN-6-ONEhttps://spectrabase.com/spectrum/LlAvOLvEIcCTVKNXKLYVUVOCV-UHFFFAOYSA-Nhttps://spectrabase.com/spectrum/Ai2w08znXak6H-benzo[c]chromen-6-onehttps://spectrabase.com/spectrum/3DewWmVAGbv6H-Dibenzo[b,d]pyran-6-onehttps://spectrabase.com/spectrum/Ce6CkBusBsK
- Springer Nature
- SpringerMaterialsBenzo[c]chromen-6-onehttps://materials.springer.com/substanceprofile/docs/smsid_ipgviywypdfnrxni
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata6H-dibenzo[b,d]pyran-6-onehttps://www.wikidata.org/wiki/Q27159205
- Wiley
- 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.html6H-dibenzo-(b,d)-pyran-6-onehttps://www.ncbi.nlm.nih.gov/mesh/67073118
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403455134https://pubchem.ncbi.nlm.nih.gov/substance/403455134
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