[(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide

C55H78IO5PSi — CID 11787978

About [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide

[(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide (PubChem CID 11787978) has the molecular formula C55H78IO5PSi and a molecular weight of 1005.19 g/mol. Its IUPAC name is [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide.

Molecular Properties

• Compound Name: [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide
• PubChem CID: 11787978
• Molecular Formula: C55H78IO5PSi
• Molecular Weight: 1005.19 g/mol
• Exact Mass: 1004.44
• IUPAC Name: [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide
• SMILES: C=C/C=C\[C@H](C)[C@@H](Oc1ccc(OC)cc1)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@@H](C)[C@@H](OCOC)[C@H](C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• InChI: InChI=1S/C55H78O5PSi.HI/c1-15-16-26-42(3)53(59-48-35-33-47(57-12)34-36-48)46(7)54(60-62(13,14)55(8,9)10)44(5)38-41(2)37-43(4)52(58-40-56-11)45(6)39-61(49-27-20-17-21-28-49,50-29-22-18-23-30-50)51-31-24-19-25-32-51;/h15-37,42-46,52-54H,1,38-40H2,2-14H3;1H/q+1;/p-1/b26-16-,41-37-;/t42-,43+,44-,45+,46-,52+,53+,54+;/m0./s1
• InChIKey: PRJJYRQZANFAON-ZTROCBPNSA-M
• XLogP: 10.08
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.19
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide?

The IUPAC name of [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide (CID 11787978) is [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide.

What is the SMILES notation for [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide?

The canonical SMILES for [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide is C=C/C=C\[C@H](C)[C@@H](Oc1ccc(OC)cc1)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@@H](C)[C@@H](OCOC)[C@H](C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].

What is the InChIKey of [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide?

The InChIKey is PRJJYRQZANFAON-ZTROCBPNSA-M. The full InChI is InChI=1S/C55H78O5PSi.HI/c1-15-16-26-42(3)53(59-48-35-33-47(57-12)34-36-48)46(7)54(60-62(13,14)55(8,9)10)44(5)38-41(2)37-43(4)52(58-40-56-11)45(6)39-61(49-27-20-17-21-28-49,50-29-22-18-23-30-50)51-31-24-19-25-32-51;/h15-37,42-46,52-54H,1,38-40H2,2-14H3;1H/q+1;/p-1/b26-16-,41-37-;/t42-,43+,44-,45+,46-,52+,53+,54+;/m0./s1.

What are the key properties of [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide?

[(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide has a molecular weight of 1005.19 g/mol, XLogP of 10.08, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide is sourced from PubChem (CID 11787978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).