[(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C24H27F3O5 — CID 18600725

About [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 18600725) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• PubChem CID: 18600725
• Molecular Formula: C24H27F3O5
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.18
• IUPAC Name: [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• SMILES: CCCCC(C)(C(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C24H27F3O5/c1-3-4-12-23(2,24(25,26)27)20(28)11-10-16-17-13-21(29)31-19(17)14-18(16)32-22(30)15-8-6-5-7-9-15/h5-11,16-19H,3-4,12-14H2,1-2H3/b11-10+/t16-,17-,18-,19+,23?/m1/s1
• InChIKey: SFZSBBZKFNYZOC-NDDFPLEOSA-N
• XLogP: 5.05
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The IUPAC name of [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 18600725) is [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CCCCC(C)(C(=O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1)C(F)(F)F.

What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The InChIKey is SFZSBBZKFNYZOC-NDDFPLEOSA-N. The full InChI is InChI=1S/C24H27F3O5/c1-3-4-12-23(2,24(25,26)27)20(28)11-10-16-17-13-21(29)31-19(17)14-18(16)32-22(30)15-8-6-5-7-9-15/h5-11,16-19H,3-4,12-14H2,1-2H3/b11-10+/t16-,17-,18-,19+,23?/m1/s1.

What are the key properties of [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

[(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 452.47 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 18600725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).