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

C23H36F4O4 — CID 54227241

About (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[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,5S,6aR)-3-fluoro-5-methyl-4-[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 54227241) has the molecular formula C23H36F4O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[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,5S,6aR)-3-fluoro-5-methyl-4-[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: 54227241
• Molecular Formula: C23H36F4O4
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.25
• IUPAC Name: (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[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]1[C@H]2[C@@H](C[C@@H]1C)OC(O)[C@@H]2F)OC1CCCCO1)C(F)(F)F
• InChI: InChI=1S/C23H36F4O4/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/h9-10,14-21,28H,4-8,11-13H2,1-3H3/t14-,15+,16+,17?,18?,19-,20+,21?,22?/m0/s1
• InChIKey: QGSHEESEZCSGEU-QROFOXROSA-N
• XLogP: 5.54
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	5.54
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,5S,6aR)-3-fluoro-5-methyl-4-[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,5S,6aR)-3-fluoro-5-methyl-4-[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 54227241) is (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[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,5S,6aR)-3-fluoro-5-methyl-4-[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,5S,6aR)-3-fluoro-5-methyl-4-[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]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-[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 QGSHEESEZCSGEU-QROFOXROSA-N. The full InChI is InChI=1S/C23H36F4O4/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/h9-10,14-21,28H,4-8,11-13H2,1-3H3/t14-,15+,16+,17?,18?,19-,20+,21?,22?/m0/s1.

What are the key properties of (3R,3aS,4S,5S,6aR)-3-fluoro-5-methyl-4-[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,5S,6aR)-3-fluoro-5-methyl-4-[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 452.53 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 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-[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 54227241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).