[(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate

C45H76O14S2Si2 — CID 11378102

About [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate

[(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate (PubChem CID 11378102) has the molecular formula C45H76O14S2Si2 and a molecular weight of 961.39 g/mol. Its IUPAC name is [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate
• PubChem CID: 11378102
• Molecular Formula: C45H76O14S2Si2
• Molecular Weight: 961.39 g/mol
• Exact Mass: 960.42
• IUPAC Name: [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate
• SMILES: COCCOCO[C@@H]([C@H](COS(C)(=O)=O)C[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)[C@H](CCOC(=O)C(C)(C)C)OS(C)(=O)=O
• InChI: InChI=1S/C45H76O14S2Si2/c1-43(2,3)42(46)53-26-25-38(58-61(12,49)50)41(54-33-52-28-27-51-10)34(31-55-60(11,47)48)29-39-40(59-62(13,14)44(4,5)6)30-35(57-39)32-56-63(45(7,8)9,36-21-17-15-18-22-36)37-23-19-16-20-24-37/h15-24,34-35,38-41H,25-33H2,1-14H3/t34-,35-,38-,39+,40+,41-/m0/s1
• InChIKey: GKLVXHYPWXFPRR-KNGFPDKHSA-N
• XLogP: 6.42
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.39
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate?

The IUPAC name of [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate (CID 11378102) is [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate is COCCOCO[C@@H]([C@H](COS(C)(=O)=O)C[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C)[C@H](CCOC(=O)C(C)(C)C)OS(C)(=O)=O.

What is the InChIKey of [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate?

The InChIKey is GKLVXHYPWXFPRR-KNGFPDKHSA-N. The full InChI is InChI=1S/C45H76O14S2Si2/c1-43(2,3)42(46)53-26-25-38(58-61(12,49)50)41(54-33-52-28-27-51-10)34(31-55-60(11,47)48)29-39-40(59-62(13,14)44(4,5)6)30-35(57-39)32-56-63(45(7,8)9,36-21-17-15-18-22-36)37-23-19-16-20-24-37/h15-24,34-35,38-41H,25-33H2,1-14H3/t34-,35-,38-,39+,40+,41-/m0/s1.

What are the key properties of [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate?

[(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate has a molecular weight of 961.39 g/mol, XLogP of 6.42, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5S)-5-[[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methyl]-4-(2-methoxyethoxymethoxy)-3,6-bis(methylsulfonyloxy)hexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11378102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).