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

C40H46O4SSi — CID 66999876

About 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-methylidenecyclopentyl]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-methylidenecyclopentyl]hept-5-enoic acid (PubChem CID 66999876) has the molecular formula C40H46O4SSi and a molecular weight of 650.96 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-methylidenecyclopentyl]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-methylidenecyclopentyl]hept-5-enoic acid
• PubChem CID: 66999876
• Molecular Formula: C40H46O4SSi
• Molecular Weight: 650.96 g/mol
• Exact Mass: 650.29
• IUPAC Name: 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-methylidenecyclopentyl]hept-5-enoic acid
• SMILES: C=C1C[C@H](O)[C@H](CC=CCCCC(=O)O)[C@H]1C=C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1cc2ccccc2s1
• InChI: InChI=1S/C40H46O4SSi/c1-29-27-35(41)34(22-13-5-6-14-24-39(42)43)33(29)25-26-36(38-28-30-17-15-16-23-37(30)45-38)44-46(40(2,3)4,31-18-9-7-10-19-31)32-20-11-8-12-21-32/h5,7-13,15-21,23,25-26,28,33-36,41H,1,6,14,22,24,27H2,2-4H3,(H,42,43)/t33-,34+,35-,36+/m0/s1
• InChIKey: MSSHMDUQFDMVKG-IHUVGRGJSA-N
• XLogP: 8.83
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.96
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methylidenecyclopentyl]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-methylidenecyclopentyl]hept-5-enoic acid (CID 66999876) is 7-[(1R,2R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-methylidenecyclopentyl]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-methylidenecyclopentyl]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-methylidenecyclopentyl]hept-5-enoic acid is C=C1C[C@H](O)[C@H](CC=CCCCC(=O)O)[C@H]1C=C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1cc2ccccc2s1.

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-methylidenecyclopentyl]hept-5-enoic acid?

The InChIKey is MSSHMDUQFDMVKG-IHUVGRGJSA-N. The full InChI is InChI=1S/C40H46O4SSi/c1-29-27-35(41)34(22-13-5-6-14-24-39(42)43)33(29)25-26-36(38-28-30-17-15-16-23-37(30)45-38)44-46(40(2,3)4,31-18-9-7-10-19-31)32-20-11-8-12-21-32/h5,7-13,15-21,23,25-26,28,33-36,41H,1,6,14,22,24,27H2,2-4H3,(H,42,43)/t33-,34+,35-,36+/m0/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-methylidenecyclopentyl]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-methylidenecyclopentyl]hept-5-enoic acid has a molecular weight of 650.96 g/mol, XLogP of 8.83, 13 rotatable bonds, 2 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-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-hydroxy-3-methylidenecyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 66999876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).