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

C25H37F3O6 — CID 18600726

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

(3R,3aS,4R,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 18600726) has the molecular formula C25H37F3O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is (3R,3aS,4R,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3R,3aS,4R,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 18600726
• Molecular Formula: C25H37F3O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.25
• IUPAC Name: (3R,3aS,4R,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CCCCC(F)(F)C(/C=C/[C@@H]1[C@H]2[C@@H](C[C@@H]1OC1CCCCO1)OC(=O)[C@@H]2F)OC1CCCCO1
• InChI: InChI=1S/C25H37F3O6/c1-2-3-12-25(27,28)19(34-21-9-5-7-14-31-21)11-10-16-17(32-20-8-4-6-13-30-20)15-18-22(16)23(26)24(29)33-18/h10-11,16-23H,2-9,12-15H2,1H3/b11-10+/t16-,17-,18+,19?,20?,21?,22-,23+/m0/s1
• InChIKey: YBDCCVJKVRSJBD-PSJJBAMJSA-N
• XLogP: 5.09
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aS,4R,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 18600726) is (3R,3aS,4R,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

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

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

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

The InChIKey is YBDCCVJKVRSJBD-PSJJBAMJSA-N. The full InChI is InChI=1S/C25H37F3O6/c1-2-3-12-25(27,28)19(34-21-9-5-7-14-31-21)11-10-16-17(32-20-8-4-6-13-30-20)15-18-22(16)23(26)24(29)33-18/h10-11,16-23H,2-9,12-15H2,1H3/b11-10+/t16-,17-,18+,19?,20?,21?,22-,23+/m0/s1.

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

(3R,3aS,4R,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 490.56 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,4R,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 18600726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).