[(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate

C18H32N2O12 — CID 89160595

About [(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate

[(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate (PubChem CID 89160595) has the molecular formula C18H32N2O12 and a molecular weight of 468.46 g/mol. Its IUPAC name is [(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate.

Molecular Properties

• Compound Name: [(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate
• PubChem CID: 89160595
• Molecular Formula: C18H32N2O12
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.20
• IUPAC Name: [(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate
• SMILES: CC(CCCC(=O)O[C@@H]1CO[C@H]2C1OC[C@H]2OC(=O)CCCC(C)ON(O)O)ON(O)O
• InChI: InChI=1S/C18H32N2O12/c1-11(31-19(23)24)5-3-7-15(21)29-13-9-27-18-14(10-28-17(13)18)30-16(22)8-4-6-12(2)32-20(25)26/h11-14,17-18,23-26H,3-10H2,1-2H3/t11?,12?,13-,14-,17-,18?/m1/s1
• InChIKey: VLEKEJFLWPMGBB-CHQSSONGSA-N
• XLogP: 0.75
• TPSA: 176.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate (CID 89160595) is [(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate.

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

The canonical SMILES for [(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate is CC(CCCC(=O)O[C@@H]1CO[C@H]2C1OC[C@H]2OC(=O)CCCC(C)ON(O)O)ON(O)O.

What is the InChIKey of [(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate?

The InChIKey is VLEKEJFLWPMGBB-CHQSSONGSA-N. The full InChI is InChI=1S/C18H32N2O12/c1-11(31-19(23)24)5-3-7-15(21)29-13-9-27-18-14(10-28-17(13)18)30-16(22)8-4-6-12(2)32-20(25)26/h11-14,17-18,23-26H,3-10H2,1-2H3/t11?,12?,13-,14-,17-,18?/m1/s1.

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

[(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate has a molecular weight of 468.46 g/mol, XLogP of 0.75, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R,6aR)-6-[5-(dihydroxyamino)oxyhexanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 5-(dihydroxyamino)oxyhexanoate is sourced from PubChem (CID 89160595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).