methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate

C29H45BrO4SSi — CID 67092649

About methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 67092649) has the molecular formula C29H45BrO4SSi and a molecular weight of 597.73 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 67092649
• Molecular Formula: C29H45BrO4SSi
• Molecular Weight: 597.73 g/mol
• Exact Mass: 596.20
• IUPAC Name: methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](CCc1cc(Br)c(C)s1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H45BrO4SSi/c1-21-26(30)20-24(35-21)18-17-23(34-36(6,7)29(2,3)4)16-14-22-15-19-27(31)25(22)12-10-8-9-11-13-28(32)33-5/h8,10,14,16,20,22-23,25H,9,11-13,15,17-19H2,1-7H3/b10-8-,16-14+/t22-,23+,25+/m0/s1
• InChIKey: LFYKGVOELGALLX-LWZFOYMNSA-N
• XLogP: 8.58
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	8.58
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,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate (CID 67092649) is methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](CCc1cc(Br)c(C)s1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?

The InChIKey is LFYKGVOELGALLX-LWZFOYMNSA-N. The full InChI is InChI=1S/C29H45BrO4SSi/c1-21-26(30)20-24(35-21)18-17-23(34-36(6,7)29(2,3)4)16-14-22-15-19-27(31)25(22)12-10-8-9-11-13-28(32)33-5/h8,10,14,16,20,22-23,25H,9,11-13,15,17-19H2,1-7H3/b10-8-,16-14+/t22-,23+,25+/m0/s1.

What are the key properties of methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 597.73 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 67092649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).