[(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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

C81H120N6O12Si4 — CID 163695684

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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate

[(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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (PubChem CID 163695684) has the molecular formula C81H120N6O12Si4 and a molecular weight of 1482.22 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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
• PubChem CID: 163695684
• Molecular Formula: C81H120N6O12Si4
• Molecular Weight: 1482.22 g/mol
• Exact Mass: 1480.80
• 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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
• 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.CC#CC[C@H](C)[C@H](O)/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.O=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/C39H58N2O6Si2.C35H56O5Si2.C7H6N4O/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;1-11-12-15-25(2)29(36)21-20-27-30(40-42(9,10)35(3,4)5)24-31-33(27)28-18-13-16-26(34(28)39-31)17-14-19-32(37)38-22-23-41(6,7)8;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h13,16,18,20-23,27-28,30,32-34,36H,14-15,17,19,24-26H2,1-10H3;13,16,18,20-21,25,27,29-31,33,36H,14-15,17,19,22-24H2,1-10H3;1-6H/b2*21-20+;/t28-,30-,32+,33+,34-,36-;25-,27-,29+,30+,31-,33-;/m00./s1
• InChIKey: JWTADZSMAZSREO-JUGILRPLSA-N
• XLogP: 17.71
• TPSA: 206.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.22
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate (CID 163695684) 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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate.

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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate 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.CC#CC[C@H](C)[C@H](O)/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.O=C(n1ccnc1)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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

The InChIKey is JWTADZSMAZSREO-JUGILRPLSA-N. The full InChI is InChI=1S/C39H58N2O6Si2.C35H56O5Si2.C7H6N4O/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;1-11-12-15-25(2)29(36)21-20-27-30(40-42(9,10)35(3,4)5)24-31-33(27)28-18-13-16-26(34(28)39-31)17-14-19-32(37)38-22-23-41(6,7)8;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h13,16,18,20-23,27-28,30,32-34,36H,14-15,17,19,24-26H2,1-10H3;13,16,18,20-21,25,27,29-31,33,36H,14-15,17,19,22-24H2,1-10H3;1-6H/b2*21-20+;/t28-,30-,32+,33+,34-,36-;25-,27-,29+,30+,31-,33-;/m00./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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate?

[(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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate has a molecular weight of 1482.22 g/mol, XLogP of 17.71, 27 rotatable bonds, 1 hydrogen bond donors, and 18 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;di(imidazol-1-yl)methanone;2-trimethylsilylethyl 4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate is sourced from PubChem (CID 163695684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).