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

C22H34F4O4 — CID 18600715

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

(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 18600715) has the molecular formula C22H34F4O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

• Compound Name: (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
• PubChem CID: 18600715
• Molecular Formula: C22H34F4O4
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.24
• IUPAC Name: (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
• SMILES: CCCCC(C)(C(/C=C/[C@@H]1CC[C@H]2OC(O)[C@H](F)[C@@H]12)OC1CCCCO1)C(F)(F)F
• InChI: InChI=1S/C22H34F4O4/c1-3-4-12-21(2,22(24,25)26)16(30-17-7-5-6-13-28-17)11-9-14-8-10-15-18(14)19(23)20(27)29-15/h9,11,14-20,27H,3-8,10,12-13H2,1-2H3/b11-9+/t14-,15+,16?,17?,18-,19+,20?,21?/m0/s1
• InChIKey: PBRMZJTWYZRRAW-KDSXVAIASA-N
• XLogP: 5.29
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?

The IUPAC name of (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 18600715) is (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

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

The canonical SMILES for (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(C)(C(/C=C/[C@@H]1CC[C@H]2OC(O)[C@H](F)[C@@H]12)OC1CCCCO1)C(F)(F)F.

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

The InChIKey is PBRMZJTWYZRRAW-KDSXVAIASA-N. The full InChI is InChI=1S/C22H34F4O4/c1-3-4-12-21(2,22(24,25)26)16(30-17-7-5-6-13-28-17)11-9-14-8-10-15-18(14)19(23)20(27)29-15/h9,11,14-20,27H,3-8,10,12-13H2,1-2H3/b11-9+/t14-,15+,16?,17?,18-,19+,20?,21?/m0/s1.

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

(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 438.50 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 18600715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).