5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

C22H30ClF3O4S — CID 91553328

About 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 91553328) has the molecular formula C22H30ClF3O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 91553328
• Molecular Formula: C22H30ClF3O4S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.15
• IUPAC Name: 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
• SMILES: C[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1C(F)(F)F
• InChI: InChI=1S/C22H30ClF3O4S/c1-13(27)4-2-5-14(28)8-10-16-17(19(23)12-18(16)22(24,25)26)7-3-6-15-9-11-20(31-15)21(29)30/h8-11,13-14,16-19,27-28H,2-7,12H2,1H3,(H,29,30)/t13-,14+,16-,17-,18-,19-/m1/s1
• InChIKey: WWZHJNLKSAXEFQ-GVFZXDERSA-N
• XLogP: 5.66
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 91553328) is 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is C[C@@H](O)CCC[C@H](O)C=C[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1C(F)(F)F.

What is the InChIKey of 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?

The InChIKey is WWZHJNLKSAXEFQ-GVFZXDERSA-N. The full InChI is InChI=1S/C22H30ClF3O4S/c1-13(27)4-2-5-14(28)8-10-16-17(19(23)12-18(16)22(24,25)26)7-3-6-15-9-11-20(31-15)21(29)30/h8-11,13-14,16-19,27-28H,2-7,12H2,1H3,(H,29,30)/t13-,14+,16-,17-,18-,19-/m1/s1.

What are the key properties of 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid?

5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 482.99 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(trifluoromethyl)cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91553328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).