2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

C52H68O8S2 — CID 159744476

About 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 159744476) has the molecular formula C52H68O8S2 and a molecular weight of 885.24 g/mol. Its IUPAC name is 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 159744476
• Molecular Formula: C52H68O8S2
• Molecular Weight: 885.24 g/mol
• Exact Mass: 884.44
• IUPAC Name: 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: CCCCCC(O)c1ccc(C2=C(CO)CC[C@@H]2CCCc2csc(C(=O)O)c2)cc1.CCCCCC(O)c1ccc(C2=C(CO)CC[C@@H]2CCc2ccc(CC(=O)O)s2)cc1
• InChI: InChI=1S/2C26H34O4S/c1-2-3-4-8-23(28)19-9-11-21(12-10-19)25-20(13-14-22(25)16-27)7-5-6-18-15-24(26(29)30)31-17-18;1-2-3-4-5-24(28)18-6-8-19(9-7-18)26-20(10-11-21(26)17-27)12-13-22-14-15-23(31-22)16-25(29)30/h9-12,15,17,20,23,27-28H,2-8,13-14,16H2,1H3,(H,29,30);6-9,14-15,20,24,27-28H,2-5,10-13,16-17H2,1H3,(H,29,30)/t20-,23?;20-,24?/m01/s1
• InChIKey: NCWGVLJIWSEZOO-XVMXYOCFSA-N
• XLogP: 12.02
• TPSA: 155.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.24
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 159744476) is 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(C2=C(CO)CC[C@@H]2CCCc2csc(C(=O)O)c2)cc1.CCCCCC(O)c1ccc(C2=C(CO)CC[C@@H]2CCc2ccc(CC(=O)O)s2)cc1.

What is the InChIKey of 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is NCWGVLJIWSEZOO-XVMXYOCFSA-N. The full InChI is InChI=1S/2C26H34O4S/c1-2-3-4-8-23(28)19-9-11-21(12-10-19)25-20(13-14-22(25)16-27)7-5-6-18-15-24(26(29)30)31-17-18;1-2-3-4-5-24(28)18-6-8-19(9-7-18)26-20(10-11-21(26)17-27)12-13-22-14-15-23(31-22)16-25(29)30/h9-12,15,17,20,23,27-28H,2-8,13-14,16H2,1H3,(H,29,30);6-9,14-15,20,24,27-28H,2-5,10-13,16-17H2,1H3,(H,29,30)/t20-,23?;20-,24?/m01/s1.

What are the key properties of 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?

2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 885.24 g/mol, XLogP of 12.02, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[(1R)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]ethyl]thiophen-2-yl]acetic acid;4-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 159744476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).