[(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate

C57H70O12Si — CID 10964127

About [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate

[(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate (PubChem CID 10964127) has the molecular formula C57H70O12Si and a molecular weight of 975.26 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
• PubChem CID: 10964127
• Molecular Formula: C57H70O12Si
• Molecular Weight: 975.26 g/mol
• Exact Mass: 974.46
• IUPAC Name: [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
• SMILES: COC(=O)CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OCc3ccccc3)[C@@H]2O)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C57H70O12Si/c1-57(2,3)70(45-32-20-12-21-33-45,46-34-22-13-23-35-46)66-41-48-51(63-38-42-26-14-9-15-27-42)50(59)55(67-48)65-40-47-52(64-39-43-28-16-10-17-29-43)53(69-54(60)44-30-18-11-19-31-44)56(68-47)62-37-25-8-6-5-7-24-36-49(58)61-4/h9-23,26-35,47-48,50-53,55-56,59H,5-8,24-25,36-41H2,1-4H3/t47-,48-,50+,51-,52-,53+,55-,56+/m1/s1
• InChIKey: GXENONRHDRGDNJ-AGVFZANUSA-N
• XLogP: 8.71
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.26
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate (CID 10964127) is [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate is COC(=O)CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](OCc3ccccc3)[C@@H]2O)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?

The InChIKey is GXENONRHDRGDNJ-AGVFZANUSA-N. The full InChI is InChI=1S/C57H70O12Si/c1-57(2,3)70(45-32-20-12-21-33-45,46-34-22-13-23-35-46)66-41-48-51(63-38-42-26-14-9-15-27-42)50(59)55(67-48)65-40-47-52(64-39-43-28-16-10-17-29-43)53(69-54(60)44-30-18-11-19-31-44)56(68-47)62-37-25-8-6-5-7-24-36-49(58)61-4/h9-23,26-35,47-48,50-53,55-56,59H,5-8,24-25,36-41H2,1-4H3/t47-,48-,50+,51-,52-,53+,55-,56+/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?

[(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate has a molecular weight of 975.26 g/mol, XLogP of 8.71, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 10964127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).