(E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium

C33H29F3NO5+ — CID 163612982

IUPAC(E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium
SMILESC[N+]#CC(/C=C/C1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H29F3NO5/c1-37-19-21(20-40-26-9-5-8-25(16-26)33(34,35)36)10-15-27-28-17-31(38)41-30(28)18-29(27)42-32(39)24-13-11-23(12-14-24)22-6-3-2-4-7-22/h2-16,21,27-30H,17-18,20H2,1H3/q+1/b15-10+/t21?,27?,28-,29-,30+/m1/s1
InChIKeyQCQYTWYIYLWARD-JHDKSHLMSA-N
MW576.59 g/mol
LogP7.06
Rot. Bonds8

About (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium

(E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium (PubChem CID 163612982) has the molecular formula C33H29F3NO5+ and a molecular weight of 576.59 g/mol. Its IUPAC name is (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium.

Molecular Properties

Compound Name(E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium
PubChem CID163612982
Molecular FormulaC33H29F3NO5+
Molecular Weight576.59 g/mol
Exact Mass576.20
IUPAC Name(E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium
SMILESC[N+]#CC(/C=C/C1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H29F3NO5/c1-37-19-21(20-40-26-9-5-8-25(16-26)33(34,35)36)10-15-27-28-17-31(38)41-30(28)18-29(27)42-32(39)24-13-11-23(12-14-24)22-6-3-2-4-7-22/h2-16,21,27-30H,17-18,20H2,1H3/q+1/b15-10+/t21?,27?,28-,29-,30+/m1/s1
InChIKeyQCQYTWYIYLWARD-JHDKSHLMSA-N
XLogP7.06
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium with MolForge

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Related Compounds

[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57367197
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91289660
[(3aS,4S,5S,6aR)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 156597023
[2-oxo-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 23448299
[(3aS,4R,5S,6aS)-4-[(Z,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 129438129
(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 90858086
[(3aR,4R,5R,6aS)-4-[(E,3S)-5-cyclohexyl-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 22899317
[(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 10099361
[(3aR,4R,5R,6aS)-2-hydroxy-4-[(E,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 71622287
[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88699255
[4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 19930964
[(3aR,4R,5S,6aS)-4-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 67006167

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium?
The IUPAC name of (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium (CID 163612982) is (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium.
What is the SMILES notation for (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium?
The canonical SMILES for (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium is C[N+]#CC(/C=C/C1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium?
The InChIKey is QCQYTWYIYLWARD-JHDKSHLMSA-N. The full InChI is InChI=1S/C33H29F3NO5/c1-37-19-21(20-40-26-9-5-8-25(16-26)33(34,35)36)10-15-27-28-17-31(38)41-30(28)18-29(27)42-32(39)24-13-11-23(12-14-24)22-6-3-2-4-7-22/h2-16,21,27-30H,17-18,20H2,1H3/q+1/b15-10+/t21?,27?,28-,29-,30+/m1/s1.
What are the key properties of (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium?
(E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium has a molecular weight of 576.59 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium is sourced from PubChem (CID 163612982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).