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

C23H34F4O4 — CID 18600700

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

(3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600700) has the molecular formula C23H34F4O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-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: (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 18600700
• Molecular Formula: C23H34F4O4
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.24
• IUPAC Name: (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-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(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2F)OC1CCCCO1)C(F)(F)F
• InChI: InChI=1S/C23H34F4O4/c1-4-5-11-22(3,23(25,26)27)17(31-18-8-6-7-12-29-18)10-9-15-14(2)13-16-19(15)20(24)21(28)30-16/h9-10,14-20H,4-8,11-13H2,1-3H3/b10-9+/t14-,15+,16+,17?,18?,19-,20+,22?/m0/s1
• InChIKey: RWNLRYDVJYXNII-LKHSDUMISA-N
• XLogP: 5.75
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	5.75
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 (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-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 (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600700) is (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-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 (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-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 (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-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(/C=C/[C@H]1[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2F)OC1CCCCO1)C(F)(F)F.

What is the InChIKey of (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-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 RWNLRYDVJYXNII-LKHSDUMISA-N. The full InChI is InChI=1S/C23H34F4O4/c1-4-5-11-22(3,23(25,26)27)17(31-18-8-6-7-12-29-18)10-9-15-14(2)13-16-19(15)20(24)21(28)30-16/h9-10,14-20H,4-8,11-13H2,1-3H3/b10-9+/t14-,15+,16+,17?,18?,19-,20+,22?/m0/s1.

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

(3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-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 450.51 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[(E)-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 18600700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).