(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

C39H44O5SSi — CID 70670698

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

(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70670698) has the molecular formula C39H44O5SSi and a molecular weight of 652.93 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 70670698
• Molecular Formula: C39H44O5SSi
• Molecular Weight: 652.93 g/mol
• Exact Mass: 652.27
• IUPAC Name: (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
• SMILES: CC(C)(C[C@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1cc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H44O5SSi/c1-39(2,46(44,30-16-7-5-8-17-30)31-18-9-6-10-19-31)27-29(37-25-28-15-13-14-21-36(28)45-37)23-24-33-32(34(40)26-35(33)41)20-11-3-4-12-22-38(42)43/h3,5-11,13-19,21,23-25,29,32-34,40,44H,4,12,20,22,26-27H2,1-2H3,(H,42,43)/b11-3-,24-23+/t29-,32+,33+,34-/m0/s1
• InChIKey: CKLBMZZEKKSDQW-DOLHGGMLSA-N
• XLogP: 7.23
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.93
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
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 (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (CID 70670698) is (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.

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

The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is CC(C)(C[C@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1cc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1.

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

The InChIKey is CKLBMZZEKKSDQW-DOLHGGMLSA-N. The full InChI is InChI=1S/C39H44O5SSi/c1-39(2,46(44,30-16-7-5-8-17-30)31-18-9-6-10-19-31)27-29(37-25-28-15-13-14-21-36(28)45-37)23-24-33-32(34(40)26-35(33)41)20-11-3-4-12-22-38(42)43/h3,5-11,13-19,21,23-25,29,32-34,40,44H,4,12,20,22,26-27H2,1-2H3,(H,42,43)/b11-3-,24-23+/t29-,32+,33+,34-/m0/s1.

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

(Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 652.93 g/mol, XLogP of 7.23, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,5S)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70670698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).