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

C8H11BrINO6 — CID 70556165

IUPAC9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2C(O)C(O)C(O)C(C(O)I)(O1)C2Br
InChIInChI=1S/C8H11BrINO6/c9-4-1-2(12)3(13)5(14)8(4,6(10)15)17-7(16)11-1/h1-6,12-15H,(H,11,16)
InChIKeyCXDVAEFOQMMWRY-UHFFFAOYSA-N
MW423.99 g/mol
LogP-1.55
Rot. Bonds1

About 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one

9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (PubChem CID 70556165) has the molecular formula C8H11BrINO6 and a molecular weight of 423.99 g/mol. Its IUPAC name is 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
PubChem CID70556165
Molecular FormulaC8H11BrINO6
Molecular Weight423.99 g/mol
Exact Mass422.88
IUPAC Name9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2C(O)C(O)C(O)C(C(O)I)(O1)C2Br
InChIInChI=1S/C8H11BrINO6/c9-4-1-2(12)3(13)5(14)8(4,6(10)15)17-7(16)11-1/h1-6,12-15H,(H,11,16)
InChIKeyCXDVAEFOQMMWRY-UHFFFAOYSA-N
XLogP-1.55
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (CID 70556165) is 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is O=C1NC2C(O)C(O)C(O)C(C(O)I)(O1)C2Br.
What is the InChIKey of 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is CXDVAEFOQMMWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrINO6/c9-4-1-2(12)3(13)5(14)8(4,6(10)15)17-7(16)11-1/h1-6,12-15H,(H,11,16).
What are the key properties of 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 423.99 g/mol, XLogP of -1.55, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,7,8-trihydroxy-1-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 70556165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).