7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C45H54O5SSi — CID 67000642

About 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 67000642) has the molecular formula C45H54O5SSi and a molecular weight of 735.08 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• PubChem CID: 67000642
• Molecular Formula: C45H54O5SSi
• Molecular Weight: 735.08 g/mol
• Exact Mass: 734.35
• IUPAC Name: 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• SMILES: C=C1C[C@@H](OC2CCCCO2)[C@H](C=CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc3ccccc3s2)[C@H]1CC=CCCCC(=O)O
• InChI: InChI=1S/C45H54O5SSi/c1-33-31-40(49-44-27-17-18-30-48-44)38(37(33)24-13-5-6-14-26-43(46)47)28-29-39(42-32-34-19-15-16-25-41(34)51-42)50-52(45(2,3)4,35-20-9-7-10-21-35)36-22-11-8-12-23-36/h5,7-13,15-16,19-23,25,28-29,32,37-40,44H,1,6,14,17-18,24,26-27,30-31H2,2-4H3,(H,46,47)/t37-,38+,39?,40+,44?/m0/s1
• InChIKey: LEPZOYPFXATQAU-FMOPMAICSA-N
• XLogP: 10.38
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.08
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
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,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 67000642) is 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

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

The canonical SMILES for 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is C=C1C[C@@H](OC2CCCCO2)[C@H](C=CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc3ccccc3s2)[C@H]1CC=CCCCC(=O)O.

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

The InChIKey is LEPZOYPFXATQAU-FMOPMAICSA-N. The full InChI is InChI=1S/C45H54O5SSi/c1-33-31-40(49-44-27-17-18-30-48-44)38(37(33)24-13-5-6-14-26-43(46)47)28-29-39(42-32-34-19-15-16-25-41(34)51-42)50-52(45(2,3)4,35-20-9-7-10-21-35)36-22-11-8-12-23-36/h5,7-13,15-16,19-23,25,28-29,32,37-40,44H,1,6,14,17-18,24,26-27,30-31H2,2-4H3,(H,46,47)/t37-,38+,39?,40+,44?/m0/s1.

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

7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 735.08 g/mol, XLogP of 10.38, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67000642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).