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

C38H43NO5SSi — CID 66999971

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

7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 66999971) has the molecular formula C38H43NO5SSi and a molecular weight of 653.92 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 66999971
• Molecular Formula: C38H43NO5SSi
• Molecular Weight: 653.92 g/mol
• Exact Mass: 653.26
• IUPAC Name: 7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
• SMILES: CC(C)(C)[Si](OC(C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O)c1nc2ccccc2s1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H43NO5SSi/c1-38(2,3)46(27-16-8-6-9-17-27,28-18-10-7-11-19-28)44-34(37-39-31-21-14-15-22-35(31)45-37)25-24-30-29(32(40)26-33(30)41)20-12-4-5-13-23-36(42)43/h4,6-12,14-19,21-22,24-25,29-30,33-34,41H,5,13,20,23,26H2,1-3H3,(H,42,43)/t29-,30-,33-,34?/m1/s1
• InChIKey: PLCWCADCSALGSP-IJRNHITCSA-N
• XLogP: 7.24
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.92
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 66999971) is 7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

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

The canonical SMILES for 7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is CC(C)(C)[Si](OC(C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O)c1nc2ccccc2s1)(c1ccccc1)c1ccccc1.

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

The InChIKey is PLCWCADCSALGSP-IJRNHITCSA-N. The full InChI is InChI=1S/C38H43NO5SSi/c1-38(2,3)46(27-16-8-6-9-17-27,28-18-10-7-11-19-28)44-34(37-39-31-21-14-15-22-35(31)45-37)25-24-30-29(32(40)26-33(30)41)20-12-4-5-13-23-36(42)43/h4,6-12,14-19,21-22,24-25,29-30,33-34,41H,5,13,20,23,26H2,1-3H3,(H,42,43)/t29-,30-,33-,34?/m1/s1.

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

7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 653.92 g/mol, XLogP of 7.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R)-2-[3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 66999971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).