[3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate

C17H26N2O13 — CID 137357652

About [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate

[3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate (PubChem CID 137357652) has the molecular formula C17H26N2O13 and a molecular weight of 466.40 g/mol. Its IUPAC name is [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate
• PubChem CID: 137357652
• Molecular Formula: C17H26N2O13
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.14
• IUPAC Name: [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC1COC2C(OC(=O)CCOCC(CO[N+](=O)[O-])O[N+](=O)[O-])COC12
• InChI: InChI=1S/C17H26N2O13/c1-17(2,3)16(21)31-12-9-28-14-11(8-27-15(12)14)30-13(20)4-5-26-6-10(32-19(24)25)7-29-18(22)23/h10-12,14-15H,4-9H2,1-3H3
• InChIKey: WMBRAUBCNQVAGQ-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 185.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.40
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate?

The IUPAC name of [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate (CID 137357652) is [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1COC2C(OC(=O)CCOCC(CO[N+](=O)[O-])O[N+](=O)[O-])COC12.

What is the InChIKey of [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate?

The InChIKey is WMBRAUBCNQVAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O13/c1-17(2,3)16(21)31-12-9-28-14-11(8-27-15(12)14)30-13(20)4-5-26-6-10(32-19(24)25)7-29-18(22)23/h10-12,14-15H,4-9H2,1-3H3.

What are the key properties of [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate?

[3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate has a molecular weight of 466.40 g/mol, XLogP of -0.15, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2,3-dinitrooxypropoxy)propanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 137357652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).