(4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one

C46H68O9SSi2 — CID 11768065

About (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one

(4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one (PubChem CID 11768065) has the molecular formula C46H68O9SSi2 and a molecular weight of 853.28 g/mol. Its IUPAC name is (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one.

Molecular Properties

• Compound Name: (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one
• PubChem CID: 11768065
• Molecular Formula: C46H68O9SSi2
• Molecular Weight: 853.28 g/mol
• Exact Mass: 852.41
• IUPAC Name: (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one
• SMILES: C[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCOCC[Si](C)(C)C)C(=O)C(C)(C)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C46H68O9SSi2/c1-35-41(55-46(7,8)54-35)32-37(47)31-36(27-28-53-58(44(2,3)4,39-23-17-13-18-24-39)40-25-19-14-20-26-40)42(52-34-51-29-30-57(9,10)11)43(48)45(5,6)33-56(49,50)38-21-15-12-16-22-38/h12-27,35,37,41-42,47H,28-34H2,1-11H3/b36-27+/t35-,37+,41-,42+/m1/s1
• InChIKey: AAVBUNUXDQXHRJ-MRQXQVNRSA-N
• XLogP: 7.94
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.28
LogP ≤ 5	7.94
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 (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one?

The IUPAC name of (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one (CID 11768065) is (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one.

What is the SMILES notation for (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one?

The canonical SMILES for (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one is C[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCOCC[Si](C)(C)C)C(=O)C(C)(C)CS(=O)(=O)c1ccccc1.

What is the InChIKey of (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one?

The InChIKey is AAVBUNUXDQXHRJ-MRQXQVNRSA-N. The full InChI is InChI=1S/C46H68O9SSi2/c1-35-41(55-46(7,8)54-35)32-37(47)31-36(27-28-53-58(44(2,3)4,39-23-17-13-18-24-39)40-25-19-14-20-26-40)42(52-34-51-29-30-57(9,10)11)43(48)45(5,6)33-56(49,50)38-21-15-12-16-22-38/h12-27,35,37,41-42,47H,28-34H2,1-11H3/b36-27+/t35-,37+,41-,42+/m1/s1.

What are the key properties of (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one?

(4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one has a molecular weight of 853.28 g/mol, XLogP of 7.94, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5E,7S)-1-(benzenesulfonyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethylidene]-7-hydroxy-2,2-dimethyl-8-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-(2-trimethylsilylethoxymethoxy)octan-3-one is sourced from PubChem (CID 11768065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).