[(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate

C36H50O4SSi — CID 11467580

About [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate

[(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate (PubChem CID 11467580) has the molecular formula C36H50O4SSi and a molecular weight of 606.95 g/mol. Its IUPAC name is [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate
• PubChem CID: 11467580
• Molecular Formula: C36H50O4SSi
• Molecular Weight: 606.95 g/mol
• Exact Mass: 606.32
• IUPAC Name: [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate
• SMILES: C/C(=C\[C@H](C)COS(=O)(=O)c1ccc(C)cc1)C[C@@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C36H50O4SSi/c1-28-19-21-33(22-20-28)41(37,38)39-26-31(4)24-29(2)23-30(3)25-32(5)27-40-42(36(6,7)8,34-15-11-9-12-16-34)35-17-13-10-14-18-35/h9-22,24,30-32H,23,25-27H2,1-8H3/b29-24+/t30-,31+,32-/m1/s1
• InChIKey: MQEVQELLZKPGPY-SWQKUYTBSA-N
• XLogP: 7.91
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.95
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate?

The IUPAC name of [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate (CID 11467580) is [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate is C/C(=C\[C@H](C)COS(=O)(=O)c1ccc(C)cc1)C[C@@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate?

The InChIKey is MQEVQELLZKPGPY-SWQKUYTBSA-N. The full InChI is InChI=1S/C36H50O4SSi/c1-28-19-21-33(22-20-28)41(37,38)39-26-31(4)24-29(2)23-30(3)25-32(5)27-40-42(36(6,7)8,34-15-11-9-12-16-34)35-17-13-10-14-18-35/h9-22,24,30-32H,23,25-27H2,1-8H3/b29-24+/t30-,31+,32-/m1/s1.

What are the key properties of [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate?

[(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 606.95 g/mol, XLogP of 7.91, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11467580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).