(3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C20H19F3O4 — CID 143233840

About (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 143233840) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 143233840
• Molecular Formula: C20H19F3O4
• Molecular Weight: 380.36 g/mol
• Exact Mass: 380.12
• IUPAC Name: (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: C=CC1C[C@@H]2OC(=O)C[C@@H]2[C@@H]1/C=C/C(=O)COc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H19F3O4/c1-2-12-8-18-17(10-19(25)27-18)16(12)7-6-14(24)11-26-15-5-3-4-13(9-15)20(21,22)23/h2-7,9,12,16-18H,1,8,10-11H2/b7-6+/t12?,16-,17-,18+/m1/s1
• InChIKey: PRRIEWSRODDHCV-PJRIIDFBSA-N
• XLogP: 3.96
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.36
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 143233840) is (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

What is the SMILES notation for (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The canonical SMILES for (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C=CC1C[C@@H]2OC(=O)C[C@@H]2[C@@H]1/C=C/C(=O)COc1cccc(C(F)(F)F)c1.

What is the InChIKey of (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The InChIKey is PRRIEWSRODDHCV-PJRIIDFBSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-2-12-8-18-17(10-19(25)27-18)16(12)7-6-14(24)11-26-15-5-3-4-13(9-15)20(21,22)23/h2-7,9,12,16-18H,1,8,10-11H2/b7-6+/t12?,16-,17-,18+/m1/s1.

What are the key properties of (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

(3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 380.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 143233840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).