(3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride

C6H10FNO6 — CID 174923244

About (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride

(3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride (PubChem CID 174923244) has the molecular formula C6H10FNO6 and a molecular weight of 211.14 g/mol. Its IUPAC name is (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride.

Molecular Properties

• Compound Name: (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride
• PubChem CID: 174923244
• Molecular Formula: C6H10FNO6
• Molecular Weight: 211.14 g/mol
• Exact Mass: 211.05
• IUPAC Name: (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride
• SMILES: F.O=[N+]([O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21
• InChI: InChI=1S/C6H9NO6.FH/c8-3-1-12-5-4(3)13-2-6(5,9)7(10)11;/h3-5,8-9H,1-2H2;1H/t3-,4+,5-,6-;/m0./s1
• InChIKey: NKPNZVZCKNLFKF-WBHXJHRCSA-N
• XLogP: -1.74
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	211.14
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride?

The IUPAC name of (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride (CID 174923244) is (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride.

What is the SMILES notation for (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride?

The canonical SMILES for (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride is F.O=[N+]([O-])[C@]1(O)CO[C@@H]2[C@@H](O)CO[C@@H]21.

What is the InChIKey of (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride?

The InChIKey is NKPNZVZCKNLFKF-WBHXJHRCSA-N. The full InChI is InChI=1S/C6H9NO6.FH/c8-3-1-12-5-4(3)13-2-6(5,9)7(10)11;/h3-5,8-9H,1-2H2;1H/t3-,4+,5-,6-;/m0./s1.

What are the key properties of (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride?

(3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride has a molecular weight of 211.14 g/mol, XLogP of -1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6S,6aS)-6-nitro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol;hydrofluoride is sourced from PubChem (CID 174923244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).