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

C8H12INO6 — CID 70539104

IUPAC6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2C(O)C(O)C(O)C(O1)C2C(O)I
InChIInChI=1S/C8H12INO6/c9-7(14)1-2-3(11)4(12)5(13)6(1)16-8(15)10-2/h1-7,11-14H,(H,10,15)
InChIKeyMOGSBAULJLZGLE-UHFFFAOYSA-N
MW345.09 g/mol
LogP-2.07
Rot. Bonds1

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

6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (PubChem CID 70539104) has the molecular formula C8H12INO6 and a molecular weight of 345.09 g/mol. Its IUPAC name is 6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
PubChem CID70539104
Molecular FormulaC8H12INO6
Molecular Weight345.09 g/mol
Exact Mass344.97
IUPAC Name6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2C(O)C(O)C(O)C(O1)C2C(O)I
InChIInChI=1S/C8H12INO6/c9-7(14)1-2-3(11)4(12)5(13)6(1)16-8(15)10-2/h1-7,11-14H,(H,10,15)
InChIKeyMOGSBAULJLZGLE-UHFFFAOYSA-N
XLogP-2.07
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 ≤ 5-2.07
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-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (CID 70539104) is 6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is O=C1NC2C(O)C(O)C(O)C(O1)C2C(O)I.
What is the InChIKey of 6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is MOGSBAULJLZGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12INO6/c9-7(14)1-2-3(11)4(12)5(13)6(1)16-8(15)10-2/h1-7,11-14H,(H,10,15).
What are the key properties of 6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
6,7,8-trihydroxy-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 345.09 g/mol, XLogP of -2.07, 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-9-[hydroxy(iodo)methyl]-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 70539104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).