[(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate

C44H77O8PSi3 — CID 102051391

About [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate

[(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate (PubChem CID 102051391) has the molecular formula C44H77O8PSi3 and a molecular weight of 849.32 g/mol. Its IUPAC name is [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate.

Molecular Properties

• Compound Name: [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate
• PubChem CID: 102051391
• Molecular Formula: C44H77O8PSi3
• Molecular Weight: 849.32 g/mol
• Exact Mass: 848.47
• IUPAC Name: [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate
• SMILES: C[C@H]([C@@H](OC(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1)[C@@H](C)/C=C/CO[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C44H77O8PSi3/c1-34(26-25-31-47-54(13,14)42(4,5)6)41(36(3)39(52-56(17,18)44(10,11)12)32-35(2)51-55(15,16)43(7,8)9)48-40(45)33-53(46,49-37-27-21-19-22-28-37)50-38-29-23-20-24-30-38/h19-30,34-36,39,41H,31-33H2,1-18H3/b26-25+/t34-,35+,36-,39-,41-/m0/s1
• InChIKey: FBUIKMKWOISOQB-QBDQUCRBSA-N
• XLogP: 13.29
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.32
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate?

The IUPAC name of [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate (CID 102051391) is [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate.

What is the SMILES notation for [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate?

The canonical SMILES for [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate is C[C@H]([C@@H](OC(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1)[C@@H](C)/C=C/CO[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate?

The InChIKey is FBUIKMKWOISOQB-QBDQUCRBSA-N. The full InChI is InChI=1S/C44H77O8PSi3/c1-34(26-25-31-47-54(13,14)42(4,5)6)41(36(3)39(52-56(17,18)44(10,11)12)32-35(2)51-55(15,16)43(7,8)9)48-40(45)33-53(46,49-37-27-21-19-22-28-37)50-38-29-23-20-24-30-38/h19-30,34-36,39,41H,31-33H2,1-18H3/b26-25+/t34-,35+,36-,39-,41-/m0/s1.

What are the key properties of [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate?

[(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate has a molecular weight of 849.32 g/mol, XLogP of 13.29, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,4S,5S,6R,7S,9R)-1,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyldec-2-en-5-yl] 2-diphenoxyphosphorylacetate is sourced from PubChem (CID 102051391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).