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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
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_small.png
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_3D_Structure.png
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
See also: Conferone (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
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.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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)

2.1.2 InChI

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)

2.1.3 InChIKey

VPAXJOUATWLOPR-FPGHNAPASA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

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)

2.2 Molecular Formula

C24H28O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 8
View All
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

Thumbnail
Thumbnail
License
CC BY
2 of 8
View All
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

Thumbnail
Thumbnail
License
CC BY

6 Chemical Vendors

7 Patents

7.1 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 EPA DSSTox Classification

10 Information Sources

CONTENTS