[(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate

C32H60O6SSi2 — CID 10930204

About [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate

[(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate (PubChem CID 10930204) has the molecular formula C32H60O6SSi2 and a molecular weight of 629.07 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate
• PubChem CID: 10930204
• Molecular Formula: C32H60O6SSi2
• Molecular Weight: 629.07 g/mol
• Exact Mass: 628.36
• IUPAC Name: [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate
• SMILES: CC[Si](CC)(CC)O[C@H](CCOC(=O)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H60O6SSi2/c1-14-41(15-2,16-3)37-28(22-23-36-30(33)31(6,7)8)26(5)29(38-40(12,13)32(9,10)11)25(4)24-39(34,35)27-20-18-17-19-21-27/h17-21,25-26,28-29H,14-16,22-24H2,1-13H3/t25-,26-,28-,29-/m1/s1
• InChIKey: JBJUHOYFHFUXGI-BOXYVWFNSA-N
• XLogP: 8.49
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.07
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate?

The IUPAC name of [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate (CID 10930204) is [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate is CC[Si](CC)(CC)O[C@H](CCOC(=O)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CS(=O)(=O)c1ccccc1.

What is the InChIKey of [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate?

The InChIKey is JBJUHOYFHFUXGI-BOXYVWFNSA-N. The full InChI is InChI=1S/C32H60O6SSi2/c1-14-41(15-2,16-3)37-28(22-23-36-30(33)31(6,7)8)26(5)29(38-40(12,13)32(9,10)11)25(4)24-39(34,35)27-20-18-17-19-21-27/h17-21,25-26,28-29H,14-16,22-24H2,1-13H3/t25-,26-,28-,29-/m1/s1.

What are the key properties of [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate?

[(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate has a molecular weight of 629.07 g/mol, XLogP of 8.49, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxyheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10930204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).