5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C22H24Cl2O4S — CID 44512833

About 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 44512833) has the molecular formula C22H24Cl2O4S and a molecular weight of 455.40 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 44512833
• Molecular Formula: C22H24Cl2O4S
• Molecular Weight: 455.40 g/mol
• Exact Mass: 454.08
• IUPAC Name: 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CCC[C@@H]2[C@@H](/C=C/Cc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2O)s1
• InChI: InChI=1S/C22H24Cl2O4S/c23-14-9-13(10-15(24)11-14)3-1-5-17-18(20(26)12-19(17)25)6-2-4-16-7-8-21(29-16)22(27)28/h1,5,7-11,17-20,25-26H,2-4,6,12H2,(H,27,28)/b5-1+/t17-,18-,19-,20-/m1/s1
• InChIKey: HXACGUKLYBYKGF-MHLLWIHZSA-N
• XLogP: 5.23
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.40
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
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 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 44512833) is 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2[C@@H](/C=C/Cc3cc(Cl)cc(Cl)c3)[C@H](O)C[C@H]2O)s1.

What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

The InChIKey is HXACGUKLYBYKGF-MHLLWIHZSA-N. The full InChI is InChI=1S/C22H24Cl2O4S/c23-14-9-13(10-15(24)11-14)3-1-5-17-18(20(26)12-19(17)25)6-2-4-16-7-8-21(29-16)22(27)28/h1,5,7-11,17-20,25-26H,2-4,6,12H2,(H,27,28)/b5-1+/t17-,18-,19-,20-/m1/s1.

What are the key properties of 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?

5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 455.40 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 44512833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).