8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid

C32H52O3SSi — CID 90440756

About 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid

8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid (PubChem CID 90440756) has the molecular formula C32H52O3SSi and a molecular weight of 544.92 g/mol. Its IUPAC name is 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid.

Molecular Properties

• Compound Name: 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid
• PubChem CID: 90440756
• Molecular Formula: C32H52O3SSi
• Molecular Weight: 544.92 g/mol
• Exact Mass: 544.34
• IUPAC Name: 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid
• SMILES: C[C@H](CC[C@@H]1[C@@H](CCCCCCCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C)c1cc2ccccc2s1
• InChI: InChI=1S/C32H52O3SSi/c1-23(30-22-25-15-13-14-17-29(25)36-30)19-20-26-24(2)21-28(35-37(6,7)32(3,4)5)27(26)16-11-9-8-10-12-18-31(33)34/h13-15,17,22-24,26-28H,8-12,16,18-21H2,1-7H3,(H,33,34)/t23-,24-,26+,27-,28+/m1/s1
• InChIKey: UANYHDWWCTYMFJ-SUUNGRLWSA-N
• XLogP: 10.26
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.92
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid?

The IUPAC name of 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid (CID 90440756) is 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid.

What is the SMILES notation for 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid?

The canonical SMILES for 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid is C[C@H](CC[C@@H]1[C@@H](CCCCCCCC(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C)c1cc2ccccc2s1.

What is the InChIKey of 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid?

The InChIKey is UANYHDWWCTYMFJ-SUUNGRLWSA-N. The full InChI is InChI=1S/C32H52O3SSi/c1-23(30-22-25-15-13-14-17-29(25)36-30)19-20-26-24(2)21-28(35-37(6,7)32(3,4)5)27(26)16-11-9-8-10-12-18-31(33)34/h13-15,17,22-24,26-28H,8-12,16,18-21H2,1-7H3,(H,33,34)/t23-,24-,26+,27-,28+/m1/s1.

What are the key properties of 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid?

8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid has a molecular weight of 544.92 g/mol, XLogP of 10.26, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]octanoic acid is sourced from PubChem (CID 90440756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).