[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate

C12H16N4O10 — CID 54550672

About [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate (PubChem CID 54550672) has the molecular formula C12H16N4O10 and a molecular weight of 376.28 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
• PubChem CID: 54550672
• Molecular Formula: C12H16N4O10
• Molecular Weight: 376.28 g/mol
• Exact Mass: 376.09
• IUPAC Name: [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[N+](=O)[O-])[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C12H16N4O10/c1-5(17)22-4-8-10(23-6(2)18)11(24-7(3)19)9(14-15-13)12(25-8)26-16(20)21/h8-12H,4H2,1-3H3/t8-,9+,10-,11-,12+/m1/s1
• InChIKey: ZJRHNHIEORAKEY-ROHXPCBUSA-N
• XLogP: 0.03
• TPSA: 189.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.28
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate (CID 54550672) is [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[N+](=O)[O-])[C@@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate?

The InChIKey is ZJRHNHIEORAKEY-ROHXPCBUSA-N. The full InChI is InChI=1S/C12H16N4O10/c1-5(17)22-4-8-10(23-6(2)18)11(24-7(3)19)9(14-15-13)12(25-8)26-16(20)21/h8-12H,4H2,1-3H3/t8-,9+,10-,11-,12+/m1/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate has a molecular weight of 376.28 g/mol, XLogP of 0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54550672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).