methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate

C16H21N3O11 — CID 102215688

About methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate

methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate (PubChem CID 102215688) has the molecular formula C16H21N3O11 and a molecular weight of 431.35 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate
• PubChem CID: 102215688
• Molecular Formula: C16H21N3O11
• Molecular Weight: 431.35 g/mol
• Exact Mass: 431.12
• IUPAC Name: methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(N=[N+]=[N-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C16H21N3O11/c1-7(20)26-6-11-12(27-8(2)21)13(28-9(3)22)14(29-10(4)23)16(30-11,18-19-17)15(24)25-5/h11-14H,6H2,1-5H3/t11-,12+,13+,14-,16+/m1/s1
• InChIKey: DHOQJEWXASPUGJ-SRTKAIALSA-N
• XLogP: -0.08
• TPSA: 189.49 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.35
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate?

The IUPAC name of methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate (CID 102215688) is methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate?

The canonical SMILES for methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate is COC(=O)[C@@]1(N=[N+]=[N-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate?

The InChIKey is DHOQJEWXASPUGJ-SRTKAIALSA-N. The full InChI is InChI=1S/C16H21N3O11/c1-7(20)26-6-11-12(27-8(2)21)13(28-9(3)22)14(29-10(4)23)16(30-11,18-19-17)15(24)25-5/h11-14H,6H2,1-5H3/t11-,12+,13+,14-,16+/m1/s1.

What are the key properties of methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate?

methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate has a molecular weight of 431.35 g/mol, XLogP of -0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate is sourced from PubChem (CID 102215688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).