[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate

C48H54O7SSi — CID 11814755

About [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate

[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate (PubChem CID 11814755) has the molecular formula C48H54O7SSi and a molecular weight of 803.11 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate
• PubChem CID: 11814755
• Molecular Formula: C48H54O7SSi
• Molecular Weight: 803.11 g/mol
• Exact Mass: 802.34
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate
• SMILES: CC(C)S[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C48H54O7SSi/c1-34(2)56-46-43(54-45(50)36-25-15-9-16-26-36)42(55-57(6,7)47(3,4)5)41(53-44(49)35-23-13-8-14-24-35)40(52-46)33-51-48(37-27-17-10-18-28-37,38-29-19-11-20-30-38)39-31-21-12-22-32-39/h8-32,34,40-43,46H,33H2,1-7H3/t40-,41+,42+,43-,46+/m1/s1
• InChIKey: CWPFAFUZFUFRGP-VUUNKKEWSA-N
• XLogP: 10.70
• TPSA: 80.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.11
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate (CID 11814755) is [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate is CC(C)S[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate?

The InChIKey is CWPFAFUZFUFRGP-VUUNKKEWSA-N. The full InChI is InChI=1S/C48H54O7SSi/c1-34(2)56-46-43(54-45(50)36-25-15-9-16-26-36)42(55-57(6,7)47(3,4)5)41(53-44(49)35-23-13-8-14-24-35)40(52-46)33-51-48(37-27-17-10-18-28-37,38-29-19-11-20-30-38)39-31-21-12-22-32-39/h8-32,34,40-43,46H,33H2,1-7H3/t40-,41+,42+,43-,46+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate?

[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate has a molecular weight of 803.11 g/mol, XLogP of 10.70, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 11814755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).