(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol

C46H68O9SSi2 — CID 11104871

About (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol

(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol (PubChem CID 11104871) has the molecular formula C46H68O9SSi2 and a molecular weight of 853.28 g/mol. Its IUPAC name is (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol.

Molecular Properties

• Compound Name: (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol
• PubChem CID: 11104871
• Molecular Formula: C46H68O9SSi2
• Molecular Weight: 853.28 g/mol
• Exact Mass: 852.41
• IUPAC Name: (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol
• SMILES: C[C@@H]1OC(C)(C)O[C@@H]1C[C@@H]1C/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCOCC[Si](C)(C)C)[C@](O)(C(C)(C)CS(=O)(=O)c2ccccc2)O1
• InChI: InChI=1S/C46H68O9SSi2/c1-35-41(55-45(7,8)53-35)32-37-31-36(27-28-52-58(43(2,3)4,39-23-17-13-18-24-39)40-25-19-14-20-26-40)42(51-34-50-29-30-57(9,10)11)46(47,54-37)44(5,6)33-56(48,49)38-21-15-12-16-22-38/h12-27,35,37,41-42,47H,28-34H2,1-11H3/b36-27+/t35-,37-,41+,42-,46+/m0/s1
• InChIKey: BCKKWGVQFRRGSQ-GTPAVSJPSA-N
• XLogP: 8.09
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.28
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol?

The IUPAC name of (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol (CID 11104871) is (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol.

What is the SMILES notation for (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol?

The canonical SMILES for (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol is C[C@@H]1OC(C)(C)O[C@@H]1C[C@@H]1C/C(=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCOCC[Si](C)(C)C)[C@](O)(C(C)(C)CS(=O)(=O)c2ccccc2)O1.

What is the InChIKey of (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol?

The InChIKey is BCKKWGVQFRRGSQ-GTPAVSJPSA-N. The full InChI is InChI=1S/C46H68O9SSi2/c1-35-41(55-45(7,8)53-35)32-37-31-36(27-28-52-58(43(2,3)4,39-23-17-13-18-24-39)40-25-19-14-20-26-40)42(51-34-50-29-30-57(9,10)11)46(47,54-37)44(5,6)33-56(48,49)38-21-15-12-16-22-38/h12-27,35,37,41-42,47H,28-34H2,1-11H3/b36-27+/t35-,37-,41+,42-,46+/m0/s1.

What are the key properties of (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol?

(2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol has a molecular weight of 853.28 g/mol, XLogP of 8.09, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4E,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-6-[[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3-(2-trimethylsilylethoxymethoxy)oxan-2-ol is sourced from PubChem (CID 11104871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).