methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate

C33H52O4SSi — CID 10973839

About methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate (PubChem CID 10973839) has the molecular formula C33H52O4SSi and a molecular weight of 572.93 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate
• PubChem CID: 10973839
• Molecular Formula: C33H52O4SSi
• Molecular Weight: 572.93 g/mol
• Exact Mass: 572.34
• IUPAC Name: methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate
• SMILES: CCCCC/C=C/[C@@H](Sc1ccccc1)[C@@H]1[C@@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
• InChI: InChI=1S/C33H52O4SSi/c1-6-10-11-12-19-24-31(38-27-21-16-15-17-22-27)33-28(23-18-13-14-20-25-32(35)36-5)29(34)26-30(33)37-39(7-2,8-3)9-4/h13,15-19,21-22,24,28,30-31,33H,6-12,14,20,23,25-26H2,1-5H3/b18-13-,24-19+/t28-,30-,31+,33-/m0/s1
• InChIKey: OLKBAFIYFVKSCV-PZILKRQISA-N
• XLogP: 9.17
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.93
LogP ≤ 5	9.17
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 methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate (CID 10973839) is methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate is CCCCC/C=C/[C@@H](Sc1ccccc1)[C@@H]1[C@@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC.

What is the InChIKey of methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate?

The InChIKey is OLKBAFIYFVKSCV-PZILKRQISA-N. The full InChI is InChI=1S/C33H52O4SSi/c1-6-10-11-12-19-24-31(38-27-21-16-15-17-22-27)33-28(23-18-13-14-20-25-32(35)36-5)29(34)26-30(33)37-39(7-2,8-3)9-4/h13,15-19,21-22,24,28,30-31,33H,6-12,14,20,23,25-26H2,1-5H3/b18-13-,24-19+/t28-,30-,31+,33-/m0/s1.

What are the key properties of methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate has a molecular weight of 572.93 g/mol, XLogP of 9.17, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2S,3S)-5-oxo-2-[(E,1R)-1-phenylsulfanyloct-2-enyl]-3-triethylsilyloxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 10973839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).