6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate

C17H31N5O21 — CID 157430124

About 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate

6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate (PubChem CID 157430124) has the molecular formula C17H31N5O21 and a molecular weight of 641.45 g/mol. Its IUPAC name is 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate.

Molecular Properties

• Compound Name: 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate
• PubChem CID: 157430124
• Molecular Formula: C17H31N5O21
• Molecular Weight: 641.45 g/mol
• Exact Mass: 641.15
• IUPAC Name: 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate
• SMILES: COC1COC2C(O)COC12.COCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])OC[N+](=O)[O-].COCC(CO[N+](=O)[O-])O[N+](=O)[O-]
• InChI: InChI=1S/C7H12O4.C6H11N3O10.C4H8N2O7/c1-9-5-3-11-6-4(8)2-10-7(5)6;1-16-2-6(3-18-8(12)13,4-19-9(14)15)17-5-7(10)11;1-11-2-4(13-6(9)10)3-12-5(7)8/h4-8H,2-3H2,1H3;2-5H2,1H3;4H,2-3H2,1H3
• InChIKey: BQKTWHPUBKEXBE-UHFFFAOYSA-N
• XLogP: -2.38
• TPSA: 328.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.45
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate?

The IUPAC name of 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate (CID 157430124) is 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate.

What is the SMILES notation for 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate?

The canonical SMILES for 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate is COC1COC2C(O)COC12.COCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])OC[N+](=O)[O-].COCC(CO[N+](=O)[O-])O[N+](=O)[O-].

What is the InChIKey of 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate?

The InChIKey is BQKTWHPUBKEXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C6H11N3O10.C4H8N2O7/c1-9-5-3-11-6-4(8)2-10-7(5)6;1-16-2-6(3-18-8(12)13,4-19-9(14)15)17-5-7(10)11;1-11-2-4(13-6(9)10)3-12-5(7)8/h4-8H,2-3H2,1H3;2-5H2,1H3;4H,2-3H2,1H3.

What are the key properties of 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate?

6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate has a molecular weight of 641.45 g/mol, XLogP of -2.38, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;[2-(methoxymethyl)-2-(nitromethoxy)-3-nitrooxypropyl] nitrate;(1-methoxy-3-nitrooxypropan-2-yl) nitrate is sourced from PubChem (CID 157430124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).