methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate

C35H50O3S2Si — CID 11319468

About methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate

methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate (PubChem CID 11319468) has the molecular formula C35H50O3S2Si and a molecular weight of 611.00 g/mol. Its IUPAC name is methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate
• PubChem CID: 11319468
• Molecular Formula: C35H50O3S2Si
• Molecular Weight: 611.00 g/mol
• Exact Mass: 610.30
• IUPAC Name: methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate
• SMILES: CCSC(CCCC/C=C\C[C@H](/C=C/C=C/C(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SCC
• InChI: InChI=1S/C35H50O3S2Si/c1-7-39-34(40-8-2)29-19-11-9-10-14-22-30(23-20-21-28-33(36)37-6)38-41(35(3,4)5,31-24-15-12-16-25-31)32-26-17-13-18-27-32/h10,12-18,20-21,23-28,30,34H,7-9,11,19,22,29H2,1-6H3/b14-10-,23-20+,28-21+/t30-/m1/s1
• InChIKey: JHZMRLWIRSXQGE-LKUPKRIMSA-N
• XLogP: 8.56
• TPSA: 35.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.00
LogP ≤ 5	8.56
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate?

The IUPAC name of methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate (CID 11319468) is methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate.

What is the SMILES notation for methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate?

The canonical SMILES for methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate is CCSC(CCCC/C=C\C[C@H](/C=C/C=C/C(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SCC.

What is the InChIKey of methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate?

The InChIKey is JHZMRLWIRSXQGE-LKUPKRIMSA-N. The full InChI is InChI=1S/C35H50O3S2Si/c1-7-39-34(40-8-2)29-19-11-9-10-14-22-30(23-20-21-28-33(36)37-6)38-41(35(3,4)5,31-24-15-12-16-25-31)32-26-17-13-18-27-32/h10,12-18,20-21,23-28,30,34H,7-9,11,19,22,29H2,1-6H3/b14-10-,23-20+,28-21+/t30-/m1/s1.

What are the key properties of methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate?

methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate has a molecular weight of 611.00 g/mol, XLogP of 8.56, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6R,8Z)-6-[tert-butyl(diphenyl)silyl]oxy-14,14-bis(ethylsulfanyl)tetradeca-2,4,8-trienoate is sourced from PubChem (CID 11319468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).