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

C22H33ClO5S — CID 91386205

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

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 91386205) has the molecular formula C22H33ClO5S and a molecular weight of 445.02 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 91386205
• Molecular Formula: C22H33ClO5S
• Molecular Weight: 445.02 g/mol
• Exact Mass: 444.17
• IUPAC Name: 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid
• SMILES: CO[C@@H]1C[C@@H](Cl)[C@H](CCCc2ccc(C(=O)O)s2)[C@H]1C=C[C@@H](O)CCC[C@@H](C)O
• InChI: InChI=1S/C22H33ClO5S/c1-14(24)5-3-6-15(25)9-11-18-17(19(23)13-20(18)28-2)8-4-7-16-10-12-21(29-16)22(26)27/h9-12,14-15,17-20,24-25H,3-8,13H2,1-2H3,(H,26,27)/t14-,15+,17-,18-,19-,20-/m1/s1
• InChIKey: QETLDZMPQRGTKQ-WFDVMHAPSA-N
• XLogP: 4.50
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.02
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 91386205) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid.

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

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

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

The InChIKey is QETLDZMPQRGTKQ-WFDVMHAPSA-N. The full InChI is InChI=1S/C22H33ClO5S/c1-14(24)5-3-6-15(25)9-11-18-17(19(23)13-20(18)28-2)8-4-7-16-10-12-21(29-16)22(26)27/h9-12,14-15,17-20,24-25H,3-8,13H2,1-2H3,(H,26,27)/t14-,15+,17-,18-,19-,20-/m1/s1.

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

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 445.02 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-methoxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91386205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).