[(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate

C26H46O5SSi — CID 46854952

About [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate

[(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate (PubChem CID 46854952) has the molecular formula C26H46O5SSi and a molecular weight of 498.80 g/mol. Its IUPAC name is [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate
• PubChem CID: 46854952
• Molecular Formula: C26H46O5SSi
• Molecular Weight: 498.80 g/mol
• Exact Mass: 498.28
• IUPAC Name: [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate
• SMILES: CC/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)COS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H46O5SSi/c1-11-12-13-14-24(31-33(9,10)26(5,6)7)22(4)25(29-8)21(3)19-30-32(27,28)23-17-15-20(2)16-18-23/h12-13,15-18,21-22,24-25H,11,14,19H2,1-10H3/b13-12+/t21-,22-,24+,25+/m0/s1
• InChIKey: QGGJUFUIYMJYMT-VOSIRVQLSA-N
• XLogP: 6.73
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.80
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate?

The IUPAC name of [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate (CID 46854952) is [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate is CC/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC)[C@@H](C)COS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate?

The InChIKey is QGGJUFUIYMJYMT-VOSIRVQLSA-N. The full InChI is InChI=1S/C26H46O5SSi/c1-11-12-13-14-24(31-33(9,10)26(5,6)7)22(4)25(29-8)21(3)19-30-32(27,28)23-17-15-20(2)16-18-23/h12-13,15-18,21-22,24-25H,11,14,19H2,1-10H3/b13-12+/t21-,22-,24+,25+/m0/s1.

What are the key properties of [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate?

[(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate has a molecular weight of 498.80 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46854952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).