4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one

C21H28F3NO3 — CID 25114897

IUPAC4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one
SMILESC=C1CCC2[C@@H](C)C(=O)CC[C@]2(C)[C@@H]1CC(NCC(F)(F)F)C1=CCOC1=O
InChIInChI=1S/C21H28F3NO3/c1-12-4-5-15-13(2)18(26)6-8-20(15,3)16(12)10-17(25-11-21(22,23)24)14-7-9-28-19(14)27/h7,13,15-17,25H,1,4-6,8-11H2,2-3H3/t13-,15?,16-,17?,20+/m1/s1
InChIKeyCUSGKPROMBESGF-DVUNVJLWSA-N
MW399.45 g/mol
LogP3.97
Rot. Bonds5

About 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one

4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one (PubChem CID 25114897) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one
PubChem CID25114897
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Name4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one
SMILESC=C1CCC2[C@@H](C)C(=O)CC[C@]2(C)[C@@H]1CC(NCC(F)(F)F)C1=CCOC1=O
InChIInChI=1S/C21H28F3NO3/c1-12-4-5-15-13(2)18(26)6-8-20(15,3)16(12)10-17(25-11-21(22,23)24)14-7-9-28-19(14)27/h7,13,15-17,25H,1,4-6,8-11H2,2-3H3/t13-,15?,16-,17?,20+/m1/s1
InChIKeyCUSGKPROMBESGF-DVUNVJLWSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one with MolForge

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Related Compounds

3-[2-[(5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-3H-furan-2-one
CID 24952151
4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-methoxyethylamino)ethyl]-2H-furan-5-one
CID 59741111
(4aR,6aS,10bR)-7-[2-(2-methoxyethylamino)-2-(5-oxo-2H-furan-4-yl)ethyl]-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 59741084
4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-anilinoethyl]-2H-furan-5-one
CID 59070366
4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-[(2-chlorophenyl)methylamino]ethyl]-2H-furan-5-one
CID 59741081
methyl 2-[[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]amino]propanoate
CID 59070391
4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2H-tetrazol-5-ylamino)ethyl]-2H-furan-5-one
CID 59070364
4-[(1S)-2-[(4aR,6aS,7R,10aS,10bR)-3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]-1-hydroxyethyl]-2H-furan-5-one
CID 101362366
(1R)-2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 101261606
(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 162817985
4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 20592887
[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46209790

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one (CID 25114897) is 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one is C=C1CCC2[C@@H](C)C(=O)CC[C@]2(C)[C@@H]1CC(NCC(F)(F)F)C1=CCOC1=O.
What is the InChIKey of 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one?
The InChIKey is CUSGKPROMBESGF-DVUNVJLWSA-N. The full InChI is InChI=1S/C21H28F3NO3/c1-12-4-5-15-13(2)18(26)6-8-20(15,3)16(12)10-17(25-11-21(22,23)24)14-7-9-28-19(14)27/h7,13,15-17,25H,1,4-6,8-11H2,2-3H3/t13-,15?,16-,17?,20+/m1/s1.
What are the key properties of 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one?
4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one has a molecular weight of 399.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-6-oxo-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2,2,2-trifluoroethylamino)ethyl]-2H-furan-5-one is sourced from PubChem (CID 25114897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).