7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid

C24H32O4S — CID 67000609

About 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid

7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid (PubChem CID 67000609) has the molecular formula C24H32O4S and a molecular weight of 416.58 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid
• PubChem CID: 67000609
• Molecular Formula: C24H32O4S
• Molecular Weight: 416.58 g/mol
• Exact Mass: 416.20
• IUPAC Name: 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid
• SMILES: C=C1C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)c1cc2ccccc2s1
• InChI: InChI=1S/C24H32O4S/c1-16-14-21(26)19(9-4-2-3-5-11-24(27)28)18(16)12-13-20(25)23-15-17-8-6-7-10-22(17)29-23/h6-8,10,15,18-21,25-26H,1-5,9,11-14H2,(H,27,28)/t18-,19+,20+,21-/m0/s1
• InChIKey: RIIDVNXZRZBOJM-BQJUDKOJSA-N
• XLogP: 5.69
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid?

The IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid (CID 67000609) is 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid?

The canonical SMILES for 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid is C=C1C[C@H](O)[C@H](CCCCCCC(=O)O)[C@H]1CC[C@@H](O)c1cc2ccccc2s1.

What is the InChIKey of 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid?

The InChIKey is RIIDVNXZRZBOJM-BQJUDKOJSA-N. The full InChI is InChI=1S/C24H32O4S/c1-16-14-21(26)19(9-4-2-3-5-11-24(27)28)18(16)12-13-20(25)23-15-17-8-6-7-10-22(17)29-23/h6-8,10,15,18-21,25-26H,1-5,9,11-14H2,(H,27,28)/t18-,19+,20+,21-/m0/s1.

What are the key properties of 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid?

7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid has a molecular weight of 416.58 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-methylidenecyclopentyl]heptanoic acid is sourced from PubChem (CID 67000609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).