(3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C23H35F3O4 — CID 18600710

About (3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600710) has the molecular formula C23H35F3O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 18600710
• Molecular Formula: C23H35F3O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.25
• IUPAC Name: (3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CCCCC(C)([C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1C)OC1CCCCO1)C(F)(F)F
• InChI: InChI=1S/C23H35F3O4/c1-4-5-11-22(3,23(24,25)26)19(30-21-8-6-7-12-28-21)10-9-16-15(2)13-18-17(16)14-20(27)29-18/h9-10,15-19,21H,4-8,11-14H2,1-3H3/b10-9+/t15-,16+,17-,18+,19+,21?,22?/m0/s1
• InChIKey: ZYDVBBLUXQRPMZ-CQHPJNNOSA-N
• XLogP: 5.80
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600710) is (3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

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

The canonical SMILES for (3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)([C@@H](/C=C/[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1C)OC1CCCCO1)C(F)(F)F.

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

The InChIKey is ZYDVBBLUXQRPMZ-CQHPJNNOSA-N. The full InChI is InChI=1S/C23H35F3O4/c1-4-5-11-22(3,23(24,25)26)19(30-21-8-6-7-12-28-21)10-9-16-15(2)13-18-17(16)14-20(27)29-18/h9-10,15-19,21H,4-8,11-14H2,1-3H3/b10-9+/t15-,16+,17-,18+,19+,21?,22?/m0/s1.

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

(3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 432.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,5S,6aR)-5-methyl-4-[(E,3R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).