Confoline
PubChem CID
904900
Structure
Molecular Formula
Synonyms
- Confoline
- 76971-33-0
- ((1R,5S)-8-formyl-8-azabicyclo(3.2.1)octan-3-yl) 3,4-dimethoxybenzoate
- [(1R,5S)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
- DTXSID901345755
Molecular Weight
319.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-07-09
- Modify:2025-01-18
Description
Confoline has been reported in Convolvulus subhirsutus with data available.
Chemical Structure Depiction
[(1R,5S)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C17H21NO5/c1-21-15-6-3-11(7-16(15)22-2)17(20)23-14-8-12-4-5-13(9-14)18(12)10-19/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3/t12-,13+,14?
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
KKWQKDSIGOIGIK-PBWFPOADSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=C(C=C(C=C1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C17H21NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
76971-33-0
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
319.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
319.14197277 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
319.14197277 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
65.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
429
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
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 2021.10.14)
Accession ID
Authors
Nogawa T, Okano A, CSRS, RIKEN
Instrument
ABSciex API3200 LC/MS system
Instrument Type
LC-ESI-QQQ
MS Level
MS
Ionization Mode
POSITIVE
Precursor Adduct
[M+H]+
Top 5 Peaks
137.8 999
320 985
319.7 976
319.9 972
320.1 958
License
CC BY
Accession ID
Authors
Nogawa T, Okano A, CSRS, RIKEN
Instrument
Agilent 6410 Triple Quadrupole LC/MS system
Instrument Type
LC-ESI-QQQ
MS Level
MS2
Ionization Mode
POSITIVE
Precursor Adduct
[M+H]+
Top 5 Peaks
138.1 99
138.2 99
138.3 90
138 89
138.4 70
License
CC BY
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
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
- EPA DSSTox
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/LOTUS Treehttps://lotus.naturalproducts.net/
- MassBank Europe
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- Wikidata
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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