[(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate

C17H26N2O12 — CID 58209453

About [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate

[(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate (PubChem CID 58209453) has the molecular formula C17H26N2O12 and a molecular weight of 450.40 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate.

Molecular Properties

• Compound Name: [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate
• PubChem CID: 58209453
• Molecular Formula: C17H26N2O12
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.15
• IUPAC Name: [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate
• SMILES: O=C(CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC1CCCCO1
• InChI: InChI=1S/C17H26N2O12/c20-14(5-3-4-11(31-19(23)24)8-28-18(21)22)29-12-9-26-17-13(10-27-16(12)17)30-15-6-1-2-7-25-15/h11-13,15-17H,1-10H2/t11-,12+,13+,15?,16-,17-/m1/s1
• InChIKey: VVUPDUNRXPZUMR-KTBVHRJESA-N
• XLogP: 0.56
• TPSA: 167.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate?

The IUPAC name of [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate (CID 58209453) is [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate.

What is the SMILES notation for [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate?

The canonical SMILES for [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate is O=C(CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC1CCCCO1.

What is the InChIKey of [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate?

The InChIKey is VVUPDUNRXPZUMR-KTBVHRJESA-N. The full InChI is InChI=1S/C17H26N2O12/c20-14(5-3-4-11(31-19(23)24)8-28-18(21)22)29-12-9-26-17-13(10-27-16(12)17)30-15-6-1-2-7-25-15/h11-13,15-17H,1-10H2/t11-,12+,13+,15?,16-,17-/m1/s1.

What are the key properties of [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate?

[(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate has a molecular weight of 450.40 g/mol, XLogP of 0.56, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6S,6aR)-3-(oxan-2-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (5R)-5,6-dinitrooxyhexanoate is sourced from PubChem (CID 58209453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).