7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C39H50O5SSi — CID 77165204

About 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 77165204) has the molecular formula C39H50O5SSi and a molecular weight of 658.98 g/mol. Its IUPAC name is 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
• PubChem CID: 77165204
• Molecular Formula: C39H50O5SSi
• Molecular Weight: 658.98 g/mol
• Exact Mass: 658.31
• IUPAC Name: 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
• SMILES: CC(C)(C)[Si](OC(CCC1C(O)CC(O)C1CCCCCCC(=O)O)c1cc2ccccc2s1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H50O5SSi/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/h6-11,14-20,22,26,31-35,40-41H,4-5,12-13,21,23-25,27H2,1-3H3,(H,42,43)
• InChIKey: YPOFITWUBDEMER-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.98
LogP ≤ 5	8.08
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'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?

The IUPAC name of 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 77165204) is 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?

The canonical SMILES for 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is CC(C)(C)[Si](OC(CCC1C(O)CC(O)C1CCCCCCC(=O)O)c1cc2ccccc2s1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?

The InChIKey is YPOFITWUBDEMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O5SSi/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/h6-11,14-20,22,26,31-35,40-41H,4-5,12-13,21,23-25,27H2,1-3H3,(H,42,43).

What are the key properties of 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?

7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 658.98 g/mol, XLogP of 8.08, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 77165204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).