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

C8H12INO6 — CID 15586833

IUPAC6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2C(O)C(O)C(O)C(CO)(O1)C2I
InChIInChI=1S/C8H12INO6/c9-5-2-3(12)4(13)6(14)8(5,1-11)16-7(15)10-2/h2-6,11-14H,1H2,(H,10,15)
InChIKeyRWXXMQMZBCRUAD-UHFFFAOYSA-N
MW345.09 g/mol
LogP-2.27
Rot. Bonds1

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

6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (PubChem CID 15586833) has the molecular formula C8H12INO6 and a molecular weight of 345.09 g/mol. Its IUPAC name is 6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
PubChem CID15586833
Molecular FormulaC8H12INO6
Molecular Weight345.09 g/mol
Exact Mass344.97
IUPAC Name6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2C(O)C(O)C(O)C(CO)(O1)C2I
InChIInChI=1S/C8H12INO6/c9-5-2-3(12)4(13)6(14)8(5,1-11)16-7(15)10-2/h2-6,11-14H,1H2,(H,10,15)
InChIKeyRWXXMQMZBCRUAD-UHFFFAOYSA-N
XLogP-2.27
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 5-2.27
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 6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (CID 15586833) is 6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is O=C1NC2C(O)C(O)C(O)C(CO)(O1)C2I.
What is the InChIKey of 6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is RWXXMQMZBCRUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO6/c9-5-2-3(12)4(13)6(14)8(5,1-11)16-7(15)10-2/h2-6,11-14H,1H2,(H,10,15).
What are the key properties of 6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 345.09 g/mol, XLogP of -2.27, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trihydroxy-1-(hydroxymethyl)-9-iodo-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 15586833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).