7-(((1R,4aS,8aR)-2,5,5,8a-Tetramethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy)-2H-chromen-2-one
PubChem CID
7001373
Structure
Molecular Formula
Synonyms
- DTXSID00904170
- NSC818600
- AKOS030492436
- NSC-818600
- 7-(((1R,4aS,8aR)-2,5,5,8a-Tetramethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy)-2H-chromen-2-one
Molecular Weight
380.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-07-29
- Modify:2025-01-18
Chemical Structure Depiction
7-[[(1R,4aS,8aR)-2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3/t18-,20-,24+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
VPAXJOUATWLOPR-FPGHNAPASA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1=CC[C@H]2[C@]([C@@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CCC(=O)C2(C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C24H28O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
380.5 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 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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
380.19875937 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
380.19875937 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 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
718
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
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 2019.01.04)
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
381.2 999
381 998
381.1 995
380.9 987
380.8 976
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
163.1 99
163.2 95
163 93
163.3 80
162.9 78
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
Conferone (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=VPAXJOUATWLOPR-FPGHNAPASA-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/rel-(-)-7-[[(1R,4aS,8aR)-1,4,4a,5,6,7,8,8a-Octahydro-2,5,5,8a-tetramethyl-6-oxo-1-naphthalenyl]methoxy]-2H-1-benzopyran-2-onehttps://commonchemistry.cas.org/detail?cas_rn=41743-47-9
- EPA DSSToxCompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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
- PATENTSCOPE (WIPO)SID 398151213https://pubchem.ncbi.nlm.nih.gov/substance/398151213
CONTENTS