ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate

C43H57NO8S2Si — CID 135032243

About ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate

ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate (PubChem CID 135032243) has the molecular formula C43H57NO8S2Si and a molecular weight of 808.15 g/mol. Its IUPAC name is ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate.

Molecular Properties

• Compound Name: ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate
• PubChem CID: 135032243
• Molecular Formula: C43H57NO8S2Si
• Molecular Weight: 808.15 g/mol
• Exact Mass: 807.33
• IUPAC Name: ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate
• SMILES: CCS/C(=N\O[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
• InChI: InChI=1S/C43H57NO8S2Si/c1-8-53-42(44-52-55(6,7)43(2,3)4)41(50-32-37-27-19-12-20-28-37)40(49-31-36-25-17-11-18-26-36)39(48-30-35-23-15-10-16-24-35)38(51-54(5,45)46)33-47-29-34-21-13-9-14-22-34/h9-28,38-41H,8,29-33H2,1-7H3/b44-42-/t38-,39-,40+,41+/m1/s1
• InChIKey: FTXVKUBRUYKEGX-FUYGPTTISA-N
• XLogP: 9.39
• TPSA: 101.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.15
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate?

The IUPAC name of ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate (CID 135032243) is ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate.

What is the SMILES notation for ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate?

The canonical SMILES for ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate is CCS/C(=N\O[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O.

What is the InChIKey of ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate?

The InChIKey is FTXVKUBRUYKEGX-FUYGPTTISA-N. The full InChI is InChI=1S/C43H57NO8S2Si/c1-8-53-42(44-52-55(6,7)43(2,3)4)41(50-32-37-27-19-12-20-28-37)40(49-31-36-25-17-11-18-26-36)39(48-30-35-23-15-10-16-24-35)38(51-54(5,45)46)33-47-29-34-21-13-9-14-22-34/h9-28,38-41H,8,29-33H2,1-7H3/b44-42-/t38-,39-,40+,41+/m1/s1.

What are the key properties of ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate?

ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate has a molecular weight of 808.15 g/mol, XLogP of 9.39, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1Z,2S,3S,4S,5R)-N-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexanimidothioate is sourced from PubChem (CID 135032243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).