7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

C39H44O5SSi — CID 66999862

About 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 66999862) has the molecular formula C39H44O5SSi and a molecular weight of 652.93 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 66999862
• Molecular Formula: C39H44O5SSi
• Molecular Weight: 652.93 g/mol
• Exact Mass: 652.27
• IUPAC Name: 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
• SMILES: CC(C)(C)[Si](O[C@H](C=C[C@H]1C(=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)c1cc2ccccc2s1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H44O5SSi/c1-39(2,3)46(29-17-8-6-9-18-29,30-19-10-7-11-20-30)44-35(37-26-28-16-14-15-22-36(28)45-37)25-24-32-31(33(40)27-34(32)41)21-12-4-5-13-23-38(42)43/h4,6-12,14-20,22,24-26,31-33,35,40H,5,13,21,23,27H2,1-3H3,(H,42,43)/t31-,32-,33+,35-/m1/s1
• InChIKey: AVVLVAANBKUOGB-TUIGUIDMSA-N
• XLogP: 7.84
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.93
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (CID 66999862) is 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is CC(C)(C)[Si](O[C@H](C=C[C@H]1C(=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)c1cc2ccccc2s1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?

The InChIKey is AVVLVAANBKUOGB-TUIGUIDMSA-N. The full InChI is InChI=1S/C39H44O5SSi/c1-39(2,3)46(29-17-8-6-9-18-29,30-19-10-7-11-20-30)44-35(37-26-28-16-14-15-22-36(28)45-37)25-24-32-31(33(40)27-34(32)41)21-12-4-5-13-23-38(42)43/h4,6-12,14-20,22,24-26,31-33,35,40H,5,13,21,23,27H2,1-3H3,(H,42,43)/t31-,32-,33+,35-/m1/s1.

What are the key properties of 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?

7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 652.93 g/mol, XLogP of 7.84, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 66999862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).