[(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate

C38H58O9S2Si2 — CID 10865636

About [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate

[(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate (PubChem CID 10865636) has the molecular formula C38H58O9S2Si2 and a molecular weight of 779.18 g/mol. Its IUPAC name is [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate
• PubChem CID: 10865636
• Molecular Formula: C38H58O9S2Si2
• Molecular Weight: 779.18 g/mol
• Exact Mass: 778.31
• IUPAC Name: [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]([C@H](COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(C)(=O)=O
• InChI: InChI=1S/C38H58O9S2Si2/c1-36(2,3)50(9,10)46-34(29-44-48(7,39)40)35(47-51(11,12)37(4,5)6)33(45-49(8,41)42)28-43-38(30-22-16-13-17-23-30,31-24-18-14-19-25-31)32-26-20-15-21-27-32/h13-27,33-35H,28-29H2,1-12H3/t33-,34-,35-/m0/s1
• InChIKey: RIBUKJKDJRCBEF-IMKBVMFZSA-N
• XLogP: 8.10
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.18
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate?

The IUPAC name of [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate (CID 10865636) is [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate.

What is the SMILES notation for [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate?

The canonical SMILES for [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate is CC(C)(C)[Si](C)(C)O[C@H]([C@H](COS(C)(=O)=O)O[Si](C)(C)C(C)(C)C)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(C)(=O)=O.

What is the InChIKey of [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate?

The InChIKey is RIBUKJKDJRCBEF-IMKBVMFZSA-N. The full InChI is InChI=1S/C38H58O9S2Si2/c1-36(2,3)50(9,10)46-34(29-44-48(7,39)40)35(47-51(11,12)37(4,5)6)33(45-49(8,41)42)28-43-38(30-22-16-13-17-23-30,31-24-18-14-19-25-31)32-26-20-15-21-27-32/h13-27,33-35H,28-29H2,1-12H3/t33-,34-,35-/m0/s1.

What are the key properties of [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate?

[(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate has a molecular weight of 779.18 g/mol, XLogP of 8.10, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylsulfonyloxy-5-trityloxypentyl] methanesulfonate is sourced from PubChem (CID 10865636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).