[2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate

C17H23FN12O6 — CID 167599081

About [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate

[2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate (PubChem CID 167599081) has the molecular formula C17H23FN12O6 and a molecular weight of 510.45 g/mol. Its IUPAC name is [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate
• PubChem CID: 167599081
• Molecular Formula: C17H23FN12O6
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.18
• IUPAC Name: [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate
• SMILES: CC(=O)OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC2OC(CN=[N+]=[N-])C(C)C(F)C2N=[N+]=[N-])C1OC(C)=O
• InChI: InChI=1S/C17H23FN12O6/c1-6-11(5-23-27-19)35-17(13(12(6)18)26-30-22)36-15-10(25-29-21)4-9(24-28-20)14(33-7(2)31)16(15)34-8(3)32/h6,9-17H,4-5H2,1-3H3
• InChIKey: PLLOLLIQELMVAF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 266.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate?

The IUPAC name of [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate (CID 167599081) is [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate.

What is the SMILES notation for [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate?

The canonical SMILES for [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate is CC(=O)OC1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(OC2OC(CN=[N+]=[N-])C(C)C(F)C2N=[N+]=[N-])C1OC(C)=O.

What is the InChIKey of [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate?

The InChIKey is PLLOLLIQELMVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN12O6/c1-6-11(5-23-27-19)35-17(13(12(6)18)26-30-22)36-15-10(25-29-21)4-9(24-28-20)14(33-7(2)31)16(15)34-8(3)32/h6,9-17H,4-5H2,1-3H3.

What are the key properties of [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate?

[2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate has a molecular weight of 510.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate is sourced from PubChem (CID 167599081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).