[4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate

C57H55F3O14S — CID 15283492

About [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate

[4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 15283492) has the molecular formula C57H55F3O14S and a molecular weight of 1053.11 g/mol. Its IUPAC name is [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

• Compound Name: [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate
• PubChem CID: 15283492
• Molecular Formula: C57H55F3O14S
• Molecular Weight: 1053.11 g/mol
• Exact Mass: 1052.33
• IUPAC Name: [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate
• SMILES: COCOCCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(C(=O)Oc2ccc(O[C@@H]3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3c(OCc4ccccc4)cccc23)c1
• InChI: InChI=1S/C57H55F3O14S/c1-38-51(68-34-40-19-10-5-11-20-40)53(69-35-41-21-12-6-13-22-41)54(70-36-42-23-14-7-15-24-42)56(71-38)73-48-28-27-46(44-25-16-26-47(50(44)48)67-33-39-17-8-4-9-18-39)72-55(61)45-31-43(29-30-66-37-64-2)32-49(65-3)52(45)74-75(62,63)57(58,59)60/h4-28,31-32,38,51,53-54,56H,29-30,33-37H2,1-3H3/t38-,51-,53+,54+,56-/m0/s1
• InChIKey: NWZUQCKOPGFOKF-LVYVPNAASA-N
• XLogP: 10.92
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.11
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate?

The IUPAC name of [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate (CID 15283492) is [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate.

What is the SMILES notation for [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate?

The canonical SMILES for [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate is COCOCCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(C(=O)Oc2ccc(O[C@@H]3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3c(OCc4ccccc4)cccc23)c1.

What is the InChIKey of [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate?

The InChIKey is NWZUQCKOPGFOKF-LVYVPNAASA-N. The full InChI is InChI=1S/C57H55F3O14S/c1-38-51(68-34-40-19-10-5-11-20-40)53(69-35-41-21-12-6-13-22-41)54(70-36-42-23-14-7-15-24-42)56(71-38)73-48-28-27-46(44-25-16-26-47(50(44)48)67-33-39-17-8-4-9-18-39)72-55(61)45-31-43(29-30-66-37-64-2)32-49(65-3)52(45)74-75(62,63)57(58,59)60/h4-28,31-32,38,51,53-54,56H,29-30,33-37H2,1-3H3/t38-,51-,53+,54+,56-/m0/s1.

What are the key properties of [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate?

[4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 1053.11 g/mol, XLogP of 10.92, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxynaphthalen-1-yl] 3-methoxy-5-[2-(methoxymethoxy)ethyl]-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 15283492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).