methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate

C44H58N4O12Si — CID 90708654

About methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate

methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 90708654) has the molecular formula C44H58N4O12Si and a molecular weight of 863.05 g/mol. Its IUPAC name is methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 90708654
• Molecular Formula: C44H58N4O12Si
• Molecular Weight: 863.05 g/mol
• Exact Mass: 862.38
• IUPAC Name: methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate
• SMILES: [H]/N=C(\C)O[C@H]1OC(C(=O)OC)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)C(OCc3ccccc3)[C@@H]2N=[N+]=[N-])[C@@H](OCc2ccccc2)C1OC(C)=O
• InChI: InChI=1S/C44H58N4O12Si/c1-28(45)55-43-40(56-29(2)49)37(54-26-32-22-16-11-17-23-32)38(39(59-43)41(50)51-6)58-42-34(47-48-46)36(53-25-31-20-14-10-15-21-31)35(60-61(7,8)44(3,4)5)33(57-42)27-52-24-30-18-12-9-13-19-30/h9-23,33-40,42-43,45H,24-27H2,1-8H3/b45-28+/t33?,34-,35+,36?,37+,38+,39?,40?,42-,43-/m0/s1
• InChIKey: YBZLVHUYWUKEJI-OSLMNYKZSA-N
• XLogP: 7.40
• TPSA: 199.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate (CID 90708654) is methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate is [H]/N=C(\C)O[C@H]1OC(C(=O)OC)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@@H](O[Si](C)(C)C(C)(C)C)C(OCc3ccccc3)[C@@H]2N=[N+]=[N-])[C@@H](OCc2ccccc2)C1OC(C)=O.

What is the InChIKey of methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate?

The InChIKey is YBZLVHUYWUKEJI-OSLMNYKZSA-N. The full InChI is InChI=1S/C44H58N4O12Si/c1-28(45)55-43-40(56-29(2)49)37(54-26-32-22-16-11-17-23-32)38(39(59-43)41(50)51-6)58-42-34(47-48-46)36(53-25-31-20-14-10-15-21-31)35(60-61(7,8)44(3,4)5)33(57-42)27-52-24-30-18-12-9-13-19-30/h9-23,33-40,42-43,45H,24-27H2,1-8H3/b45-28+/t33?,34-,35+,36?,37+,38+,39?,40?,42-,43-/m0/s1.

What are the key properties of methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate?

methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 863.05 g/mol, XLogP of 7.40, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 90708654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).