Bohlmann 183
PubChem CID
330226
Structure
Molecular Formula
Synonyms
- (5S)-3,4,5-trimethyl-5,6,7,8-tetrahydronaphtho[2,3-b]furan-9-ol
- BOHLMANN 183
- OUFUBABGIIEJNV-UHFFFAOYSA-
- NSC317295
- NSC-317295
Molecular Weight
230.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2024-12-07
Description
Bohlmann 183 has been reported in Ligularia cyathiceps, Ligularia virgaurea, and other organisms with data available.
Chemical Structure Depiction
3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C15H18O2/c1-8-5-4-6-11-12(8)10(3)13-9(2)7-17-15(13)14(11)16/h7-8,16H,4-6H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
OUFUBABGIIEJNV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1CCCC2=C1C(=C3C(=COC3=C2O)C)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C15H18O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
67832-21-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
230.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
230.130679813 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
230.130679813 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
33.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
291
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
1
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 2019.01.04)
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)
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- 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-reuse
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Bohlmann 183https://www.wikidata.org/wiki/Q105200037LOTUS Treehttps://lotus.naturalproducts.net/
- NMRShiftDB
- SpectraBase3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f]benzofuran-9-olhttps://spectrabase.com/spectrum/BIQRzGZeP2g3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f]benzofuran-9-olhttps://spectrabase.com/spectrum/ERvXWfxVobM
- WikidataBohlmann 183https://www.wikidata.org/wiki/Q105200037
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS