ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate

C44H58O4SSi — CID 10930558

About ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate

ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate (PubChem CID 10930558) has the molecular formula C44H58O4SSi and a molecular weight of 711.10 g/mol. Its IUPAC name is ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate.

Molecular Properties

• Compound Name: ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate
• PubChem CID: 10930558
• Molecular Formula: C44H58O4SSi
• Molecular Weight: 711.10 g/mol
• Exact Mass: 710.38
• IUPAC Name: ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate
• SMILES: CCCCC/C=C\C[C@H]1C(=O)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1[C@@H](/C=C\CCCC(=O)OCC)Sc1ccccc1
• InChI: InChI=1S/C44H58O4SSi/c1-6-8-9-10-11-22-31-38-39(45)34-40(48-50(44(3,4)5,36-27-18-13-19-28-36)37-29-20-14-21-30-37)43(38)41(49-35-25-16-12-17-26-35)32-23-15-24-33-42(46)47-7-2/h11-14,16-23,25-30,32,38,40-41,43H,6-10,15,24,31,33-34H2,1-5H3/b22-11-,32-23-/t38-,40-,41+,43-/m0/s1
• InChIKey: QKAVJYAKQCKQQU-LXUIHAKZSA-N
• XLogP: 10.11
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.10
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
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 ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate?

The IUPAC name of ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate (CID 10930558) is ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate.

What is the SMILES notation for ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate?

The canonical SMILES for ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate is CCCCC/C=C\C[C@H]1C(=O)C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1[C@@H](/C=C\CCCC(=O)OCC)Sc1ccccc1.

What is the InChIKey of ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate?

The InChIKey is QKAVJYAKQCKQQU-LXUIHAKZSA-N. The full InChI is InChI=1S/C44H58O4SSi/c1-6-8-9-10-11-22-31-38-39(45)34-40(48-50(44(3,4)5,36-27-18-13-19-28-36)37-29-20-14-21-30-37)43(38)41(49-35-25-16-12-17-26-35)32-23-15-24-33-42(46)47-7-2/h11-14,16-23,25-30,32,38,40-41,43H,6-10,15,24,31,33-34H2,1-5H3/b22-11-,32-23-/t38-,40-,41+,43-/m0/s1.

What are the key properties of ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate?

ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate has a molecular weight of 711.10 g/mol, XLogP of 10.11, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z,7R)-7-[(1S,2R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]-7-phenylsulfanylhept-5-enoate is sourced from PubChem (CID 10930558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).