Methyl 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
PubChem CID
10333952
Structure
Molecular Formula
Synonyms
- 55689-64-0
- Methyl 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
- 6,11-Dihydro-11-oxo-dibenz[b,e]oxepin-2-acetate,methyl ester
- methyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
- SCHEMBL4008419
Molecular Weight
282.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-25
- Modify:2025-01-18
Chemical Structure Depiction
COD Number
Associated Article
Matsuzawa, E. S.; Hirayama, N.; Ohshima, E.; Obase, H.. Structural aspects of the 6,11-dihydro-11-oxodibenz[b,e]oxepin skeleton. Acta Crystallographica Section C 1992;48(11):2016-2019. DOI: 10.1107/S0108270192002701
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Space group number
14
a
13.6440 Å
b
8.8780 Å
c
13.000 Å
α
90 °
β
117.100 °
γ
90 °
Z
4
Z'
1
methyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C17H14O4/c1-20-16(18)9-11-6-7-15-14(8-11)17(19)13-5-3-2-4-12(13)10-21-15/h2-8H,9-10H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
XHRCNWPQPFZGPK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
COC(=O)CC1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H14O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 55689-64-0
- Methyl 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
- 6,11-Dihydro-11-oxo-dibenz[b,e]oxepin-2-acetate,methyl ester
- methyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
- SCHEMBL4008419
- CHEMBL3275316
- DTXSID50438319
- XHRCNWPQPFZGPK-UHFFFAOYSA-N
- BCP11002
- AKOS015899547
- AC-9019
- CS-0227252
- methyl 6,11-dihydro-11oxodibenz[b,e]oxepin-2-acetate
- Methyl 11-oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetate
- methyl 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-acetate
- Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
- Methyl2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
282.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
282.08920892 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
282.08920892 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
406
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
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 2010.01.29)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=XHRCNWPQPFZGPK-UHFFFAOYSA-N
- 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/Methyl 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-acetatehttps://commonchemistry.cas.org/detail?cas_rn=55689-64-0
- EPA DSSToxMethyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetatehttps://comptox.epa.gov/dashboard/DTXSID50438319
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-noticeDibenz[b,e]oxepin-2-acetic acid, 6,11-dihydro-11-oxo-, methyl esterhttps://echa.europa.eu/substance-information/-/substanceinfo/100.120.918
- 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
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- 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/
- WikidataMethyl 6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetatehttps://www.wikidata.org/wiki/Q72490143
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388552315https://pubchem.ncbi.nlm.nih.gov/substance/388552315
CONTENTS