5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid

C27H36O5S — CID 59355140

About 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid

5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid (PubChem CID 59355140) has the molecular formula C27H36O5S and a molecular weight of 472.65 g/mol. Its IUPAC name is 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid
• PubChem CID: 59355140
• Molecular Formula: C27H36O5S
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.23
• IUPAC Name: 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid
• SMILES: CCCCCC(O)c1ccc(C2=C(CO)CC[C@@H]2CCCc2sc(C(=O)O)cc2OC)cc1
• InChI: InChI=1S/C27H36O5S/c1-3-4-5-8-22(29)18-10-12-20(13-11-18)26-19(14-15-21(26)17-28)7-6-9-24-23(32-2)16-25(33-24)27(30)31/h10-13,16,19,22,28-29H,3-9,14-15,17H2,1-2H3,(H,30,31)/t19-,22?/m0/s1
• InChIKey: XCCCEXZOEFULGO-YDNXMHBPSA-N
• XLogP: 6.25
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid (CID 59355140) is 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid is CCCCCC(O)c1ccc(C2=C(CO)CC[C@@H]2CCCc2sc(C(=O)O)cc2OC)cc1.

What is the InChIKey of 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid?

The InChIKey is XCCCEXZOEFULGO-YDNXMHBPSA-N. The full InChI is InChI=1S/C27H36O5S/c1-3-4-5-8-22(29)18-10-12-20(13-11-18)26-19(14-15-21(26)17-28)7-6-9-24-23(32-2)16-25(33-24)27(30)31/h10-13,16,19,22,28-29H,3-9,14-15,17H2,1-2H3,(H,30,31)/t19-,22?/m0/s1.

What are the key properties of 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid?

5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid has a molecular weight of 472.65 g/mol, XLogP of 6.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]-4-methoxythiophene-2-carboxylic acid is sourced from PubChem (CID 59355140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).