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

C46H56O5SSi — CID 67000745

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

methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 67000745) has the molecular formula C46H56O5SSi and a molecular weight of 749.10 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 67000745
• Molecular Formula: C46H56O5SSi
• Molecular Weight: 749.10 g/mol
• Exact Mass: 748.36
• IUPAC Name: methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: C=C1C[C@H](OC2CCCCO2)[C@H](CC=CCCCC(=O)OC)[C@H]1C=CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1cc2ccccc2s1
• InChI: InChI=1S/C46H56O5SSi/c1-34-32-41(50-45-28-18-19-31-49-45)39(25-14-6-7-15-27-44(47)48-5)38(34)29-30-40(43-33-35-20-16-17-26-42(35)52-43)51-53(46(2,3)4,36-21-10-8-11-22-36)37-23-12-9-13-24-37/h6,8-14,16-17,20-24,26,29-30,33,38-41,45H,1,7,15,18-19,25,27-28,31-32H2,2-5H3/t38-,39+,40?,41-,45?/m0/s1
• InChIKey: IOAUEYBAXFACEG-ZQGMBOEKSA-N
• XLogP: 10.47
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.10
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
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 methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 67000745) is methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

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

The canonical SMILES for methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is C=C1C[C@H](OC2CCCCO2)[C@H](CC=CCCCC(=O)OC)[C@H]1C=CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1cc2ccccc2s1.

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

The InChIKey is IOAUEYBAXFACEG-ZQGMBOEKSA-N. The full InChI is InChI=1S/C46H56O5SSi/c1-34-32-41(50-45-28-18-19-31-49-45)39(25-14-6-7-15-27-44(47)48-5)38(34)29-30-40(43-33-35-20-16-17-26-42(35)52-43)51-53(46(2,3)4,36-21-10-8-11-22-36)37-23-12-9-13-24-37/h6,8-14,16-17,20-24,26,29-30,33,38-41,45H,1,7,15,18-19,25,27-28,31-32H2,2-5H3/t38-,39+,40?,41-,45?/m0/s1.

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

methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 749.10 g/mol, XLogP of 10.47, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-methylidene-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 67000745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).