[(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate

C58H107O17PSi — CID 11115831

About [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate

[(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate (PubChem CID 11115831) has the molecular formula C58H107O17PSi and a molecular weight of 1135.54 g/mol. Its IUPAC name is [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate.

Molecular Properties

• Compound Name: [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate
• PubChem CID: 11115831
• Molecular Formula: C58H107O17PSi
• Molecular Weight: 1135.54 g/mol
• Exact Mass: 1134.70
• IUPAC Name: [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate
• SMILES: CCOP(=O)(OCC)C(C)C(=O)O[C@@H](C(C)C)[C@@H](C)CC[C@@H](C[C@H]1C[C@@H](C[C@@H]2C[C@H](C[C@H]3C[C@H](CC4(C[C@@H]5C[C@@H](CC=O)OC(C)(C)O5)COC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C58H107O17PSi/c1-22-63-76(61,64-23-2)40(6)51(60)65-50(38(3)4)39(5)24-25-42(74-77(20,21)52(7,8)9)29-43-30-44(68-55(14,15)67-43)31-45-32-46(70-56(16,17)69-45)33-47-34-49(73-57(18,19)71-47)36-58(37-62-53(10,11)75-58)35-48-28-41(26-27-59)66-54(12,13)72-48/h27,38-50H,22-26,28-37H2,1-21H3/t39-,40?,41+,42-,43-,44-,45+,46+,47-,48-,49+,50-,58?/m0/s1
• InChIKey: CICSIWWIGJFNHR-BEYQWVLTSA-N
• XLogP: 12.72
• TPSA: 180.43 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.54
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate?

The IUPAC name of [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate (CID 11115831) is [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate.

What is the SMILES notation for [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate?

The canonical SMILES for [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate is CCOP(=O)(OCC)C(C)C(=O)O[C@@H](C(C)C)[C@@H](C)CC[C@@H](C[C@H]1C[C@@H](C[C@@H]2C[C@H](C[C@H]3C[C@H](CC4(C[C@@H]5C[C@@H](CC=O)OC(C)(C)O5)COC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate?

The InChIKey is CICSIWWIGJFNHR-BEYQWVLTSA-N. The full InChI is InChI=1S/C58H107O17PSi/c1-22-63-76(61,64-23-2)40(6)51(60)65-50(38(3)4)39(5)24-25-42(74-77(20,21)52(7,8)9)29-43-30-44(68-55(14,15)67-43)31-45-32-46(70-56(16,17)69-45)33-47-34-49(73-57(18,19)71-47)36-58(37-62-53(10,11)75-58)35-48-28-41(26-27-59)66-54(12,13)72-48/h27,38-50H,22-26,28-37H2,1-21H3/t39-,40?,41+,42-,43-,44-,45+,46+,47-,48-,49+,50-,58?/m0/s1.

What are the key properties of [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate?

[(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate has a molecular weight of 1135.54 g/mol, XLogP of 12.72, 26 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 11115831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).