[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C38H47N3O11Si — CID 71518955

About [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 71518955) has the molecular formula C38H47N3O11Si and a molecular weight of 749.89 g/mol. Its IUPAC name is [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 71518955
• Molecular Formula: C38H47N3O11Si
• Molecular Weight: 749.89 g/mol
• Exact Mass: 749.30
• IUPAC Name: [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: C[Si](C)(C)CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)[C@H](O)[C@H]2N=[N+]=[N-])C1OC(=O)c1ccccc1
• InChI: InChI=1S/C38H47N3O11Si/c1-53(2,3)20-19-45-38-34(50-35(44)25-15-9-5-10-16-25)33(32-28(49-38)23-47-36(51-32)26-17-11-6-12-18-26)52-37-29(40-41-39)30(43)31(27(21-42)48-37)46-22-24-13-7-4-8-14-24/h4-18,27-34,36-38,42-43H,19-23H2,1-3H3/t27-,28-,29-,30-,31+,32+,33+,34?,36+,37+,38-/m1/s1
• InChIKey: WMJIEBZTXJXCMP-JIAZXLHJSA-N
• XLogP: 5.13
• TPSA: 180.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.89
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 71518955) is [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is C[Si](C)(C)CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O[C@@H]2O[C@H](CO)[C@H](OCc3ccccc3)[C@H](O)[C@H]2N=[N+]=[N-])C1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is WMJIEBZTXJXCMP-JIAZXLHJSA-N. The full InChI is InChI=1S/C38H47N3O11Si/c1-53(2,3)20-19-45-38-34(50-35(44)25-15-9-5-10-16-25)33(32-28(49-38)23-47-36(51-32)26-17-11-6-12-18-26)52-37-29(40-41-39)30(43)31(27(21-42)48-37)46-22-24-13-7-4-8-14-24/h4-18,27-34,36-38,42-43H,19-23H2,1-3H3/t27-,28-,29-,30-,31+,32+,33+,34?,36+,37+,38-/m1/s1.

What are the key properties of [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 749.89 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 71518955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).