[(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate

C41H48ClN3O13Si — CID 10865775

About [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate

[(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate (PubChem CID 10865775) has the molecular formula C41H48ClN3O13Si and a molecular weight of 854.38 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate
• PubChem CID: 10865775
• Molecular Formula: C41H48ClN3O13Si
• Molecular Weight: 854.38 g/mol
• Exact Mass: 853.26
• IUPAC Name: [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate
• SMILES: COc1ccc(C2OC[C@H]3O[C@H](O[C@@H]4[C@@H](OC(=O)c5ccccc5)[C@H](C)O[C@@H](OCC[Si](C)(C)C)[C@@H]4OC(=O)c4ccccc4)[C@H](N=[N+]=[N-])[C@@H](OC(=O)CCl)[C@@H]3O2)cc1
• InChI: InChI=1S/C41H48ClN3O13Si/c1-24-32(55-37(47)25-12-8-6-9-13-25)35(36(41(52-24)50-20-21-59(3,4)5)56-38(48)26-14-10-7-11-15-26)58-40-31(44-45-43)34(54-30(46)22-42)33-29(53-40)23-51-39(57-33)27-16-18-28(49-2)19-17-27/h6-19,24,29,31-36,39-41H,20-23H2,1-5H3/t24-,29+,31+,32-,33+,34+,35+,36+,39?,40+,41+/m0/s1
• InChIKey: LMVGUNKNNQCCEH-DSQILYHFSA-N
• XLogP: 6.60
• TPSA: 192.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.38
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate (CID 10865775) is [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate is COc1ccc(C2OC[C@H]3O[C@H](O[C@@H]4[C@@H](OC(=O)c5ccccc5)[C@H](C)O[C@@H](OCC[Si](C)(C)C)[C@@H]4OC(=O)c4ccccc4)[C@H](N=[N+]=[N-])[C@@H](OC(=O)CCl)[C@@H]3O2)cc1.

What is the InChIKey of [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate?

The InChIKey is LMVGUNKNNQCCEH-DSQILYHFSA-N. The full InChI is InChI=1S/C41H48ClN3O13Si/c1-24-32(55-37(47)25-12-8-6-9-13-25)35(36(41(52-24)50-20-21-59(3,4)5)56-38(48)26-14-10-7-11-15-26)58-40-31(44-45-43)34(54-30(46)22-42)33-29(53-40)23-51-39(57-33)27-16-18-28(49-2)19-17-27/h6-19,24,29,31-36,39-41H,20-23H2,1-5H3/t24-,29+,31+,32-,33+,34+,35+,36+,39?,40+,41+/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate?

[(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate has a molecular weight of 854.38 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6R)-4-[[(4aR,6R,7R,8R,8aS)-7-azido-8-(2-chloroacetyl)oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-2-methyl-6-(2-trimethylsilylethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 10865775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).