[(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate

C39H58N2O6Si2 — CID 162482283

About [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate

[(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate (PubChem CID 162482283) has the molecular formula C39H58N2O6Si2 and a molecular weight of 707.07 g/mol. Its IUPAC name is [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate
• PubChem CID: 162482283
• Molecular Formula: C39H58N2O6Si2
• Molecular Weight: 707.07 g/mol
• Exact Mass: 706.38
• IUPAC Name: [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate
• SMILES: CC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)OCC[Si](C)(C)C)c3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OC(=O)n1ccnc1
• InChI: InChI=1S/C39H58N2O6Si2/c1-11-12-15-28(2)32(46-38(43)41-23-22-40-27-41)21-20-30-33(47-49(9,10)39(3,4)5)26-34-36(30)31-18-13-16-29(37(31)45-34)17-14-19-35(42)44-24-25-48(6,7)8/h13,16,18,20-23,27-28,30,32-34,36H,14-15,17,19,24-26H2,1-10H3/b21-20+/t28-,30-,32+,33+,34-,36-/m0/s1
• InChIKey: FIMFHQSVZKSRJZ-UAFDQYSRSA-N
• XLogP: 9.00
• TPSA: 88.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.07
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate?

The IUPAC name of [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate (CID 162482283) is [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate.

What is the SMILES notation for [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate?

The canonical SMILES for [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate is CC#CC[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)OCC[Si](C)(C)C)c3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OC(=O)n1ccnc1.

What is the InChIKey of [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate?

The InChIKey is FIMFHQSVZKSRJZ-UAFDQYSRSA-N. The full InChI is InChI=1S/C39H58N2O6Si2/c1-11-12-15-28(2)32(46-38(43)41-23-22-40-27-41)21-20-30-33(47-49(9,10)39(3,4)5)26-34-36(30)31-18-13-16-29(37(31)45-34)17-14-19-35(42)44-24-25-48(6,7)8/h13,16,18,20-23,27-28,30,32-34,36H,14-15,17,19,24-26H2,1-10H3/b21-20+/t28-,30-,32+,33+,34-,36-/m0/s1.

What are the key properties of [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate?

[(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate has a molecular weight of 707.07 g/mol, XLogP of 9.00, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-[4-oxo-4-(2-trimethylsilylethoxy)butyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 162482283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).