[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate

C18H21N3O12 — CID 137357611

About [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate

[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate (PubChem CID 137357611) has the molecular formula C18H21N3O12 and a molecular weight of 471.38 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate
• PubChem CID: 137357611
• Molecular Formula: C18H21N3O12
• Molecular Weight: 471.38 g/mol
• Exact Mass: 471.11
• IUPAC Name: [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate
• SMILES: O=C(CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccnc1
• InChI: InChI=1S/C18H21N3O12/c22-15(5-1-4-12(33-21(26)27)8-30-20(24)25)31-13-9-28-17-14(10-29-16(13)17)32-18(23)11-3-2-6-19-7-11/h2-3,6-7,12-14,16-17H,1,4-5,8-10H2/t12?,13-,14-,16-,17-/m1/s1
• InChIKey: CXHWLHKDLGBHHG-OYSNRLPKSA-N
• XLogP: 0.27
• TPSA: 188.69 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.38
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate?

The IUPAC name of [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate (CID 137357611) is [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate?

The canonical SMILES for [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate is O=C(CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccnc1.

What is the InChIKey of [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate?

The InChIKey is CXHWLHKDLGBHHG-OYSNRLPKSA-N. The full InChI is InChI=1S/C18H21N3O12/c22-15(5-1-4-12(33-21(26)27)8-30-20(24)25)31-13-9-28-17-14(10-29-16(13)17)32-18(23)11-3-2-6-19-7-11/h2-3,6-7,12-14,16-17H,1,4-5,8-10H2/t12?,13-,14-,16-,17-/m1/s1.

What are the key properties of [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate?

[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate has a molecular weight of 471.38 g/mol, XLogP of 0.27, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate is sourced from PubChem (CID 137357611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).