5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

C23H34F4O4 — CID 57126396

About 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 57126396) has the molecular formula C23H34F4O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
• PubChem CID: 57126396
• Molecular Formula: C23H34F4O4
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.24
• IUPAC Name: 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
• SMILES: CCCCC(C)([C@H](O)C=C[C@@H]1[C@H]2[C@H](F)C(=CCCCC(=O)O)O[C@@H]2C[C@H]1C)C(F)(F)F
• InChI: InChI=1S/C23H34F4O4/c1-4-5-12-22(3,23(25,26)27)18(28)11-10-15-14(2)13-17-20(15)21(24)16(31-17)8-6-7-9-19(29)30/h8,10-11,14-15,17-18,20-21,28H,4-7,9,12-13H2,1-3H3,(H,29,30)/t14-,15+,17-,18-,20-,21-,22?/m1/s1
• InChIKey: ILQNBCQBMXVZBZ-AVRCLCJUSA-N
• XLogP: 5.81
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?

The IUPAC name of 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (CID 57126396) is 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.

What is the SMILES notation for 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?

The canonical SMILES for 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is CCCCC(C)([C@H](O)C=C[C@@H]1[C@H]2[C@H](F)C(=CCCCC(=O)O)O[C@@H]2C[C@H]1C)C(F)(F)F.

What is the InChIKey of 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?

The InChIKey is ILQNBCQBMXVZBZ-AVRCLCJUSA-N. The full InChI is InChI=1S/C23H34F4O4/c1-4-5-12-22(3,23(25,26)27)18(28)11-10-15-14(2)13-17-20(15)21(24)16(31-17)8-6-7-9-19(29)30/h8,10-11,14-15,17-18,20-21,28H,4-7,9,12-13H2,1-3H3,(H,29,30)/t14-,15+,17-,18-,20-,21-,22?/m1/s1.

What are the key properties of 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?

5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 450.51 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,3aR,4R,5R,6aR)-3-fluoro-4-[(3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 57126396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).