4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one

C₈H₁₂BrNO₆ — CID 151916836

About 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one

4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (PubChem CID 151916836) has the molecular formula C₈H₁₂BrNO₆ and a molecular weight of 298.09 g/mol. Its IUPAC name is 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

• Compound Name: 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
• PubChem CID: 151916836
• Molecular Formula: C₈H₁₂BrNO₆
• Molecular Weight: 298.09 g/mol
• Exact Mass: 296.98
• IUPAC Name: 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
• SMILES: O=C1OC2(CO)CC(C(O)C(O)C2O)N1Br
• InChI: InChI=1S/C8H12BrNO6/c9-10-3-1-8(2-11,16-7(10)15)6(14)5(13)4(3)12/h3-6,11-14H,1-2H2
• InChIKey: SVXYAZRXGDKVFH-UHFFFAOYSA-N
• XLogP: -1.67
• TPSA: 110.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.09
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?

The IUPAC name of 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (CID 151916836) is 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.

What is the SMILES notation for 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?

The canonical SMILES for 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is O=C1OC2(CO)CC(C(O)C(O)C2O)N1Br.

What is the InChIKey of 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?

The InChIKey is SVXYAZRXGDKVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO6/c9-10-3-1-8(2-11,16-7(10)15)6(14)5(13)4(3)12/h3-6,11-14H,1-2H2.

What are the key properties of 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?

4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 298.09 g/mol, XLogP of -1.67, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 151916836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151916836 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.