5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate

C20H31N3O14 — CID 137357588

About 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate

5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate (PubChem CID 137357588) has the molecular formula C20H31N3O14 and a molecular weight of 537.48 g/mol. Its IUPAC name is 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate.

Molecular Properties

• Compound Name: 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate
• PubChem CID: 137357588
• Molecular Formula: C20H31N3O14
• Molecular Weight: 537.48 g/mol
• Exact Mass: 537.18
• IUPAC Name: 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate
• SMILES: CC(C)OC(=O)C(N)CCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
• InChI: InChI=1S/C20H31N3O14/c1-11(2)34-20(26)13(21)6-7-17(25)36-15-10-32-18-14(9-31-19(15)18)35-16(24)5-3-4-12(37-23(29)30)8-33-22(27)28/h11-15,18-19H,3-10,21H2,1-2H3/t12?,13?,14-,15-,18-,19-/m1/s1
• InChIKey: SBKLVHHJVYCYCN-HXWFKCQDSA-N
• XLogP: -0.38
• TPSA: 228.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate?

The IUPAC name of 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate (CID 137357588) is 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate.

What is the SMILES notation for 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate?

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

What is the InChIKey of 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate?

The InChIKey is SBKLVHHJVYCYCN-HXWFKCQDSA-N. The full InChI is InChI=1S/C20H31N3O14/c1-11(2)34-20(26)13(21)6-7-17(25)36-15-10-32-18-14(9-31-19(15)18)35-16(24)5-3-4-12(37-23(29)30)8-33-22(27)28/h11-15,18-19H,3-10,21H2,1-2H3/t12?,13?,14-,15-,18-,19-/m1/s1.

What are the key properties of 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate?

5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate has a molecular weight of 537.48 g/mol, XLogP of -0.38, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-propan-2-yl 2-aminopentanedioate is sourced from PubChem (CID 137357588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).