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

C8H12BrNO6 — CID 151916836

IUPAC4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1OC2(CO)CC(C(O)C(O)C2O)N1Br
InChIInChI=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
InChIKeySVXYAZRXGDKVFH-UHFFFAOYSA-N
MW298.09 g/mol
LogP-1.67
Rot. Bonds1

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 Name4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
PubChem CID151916836
Molecular FormulaC8H12BrNO6
Molecular Weight298.09 g/mol
Exact Mass296.98
IUPAC Name4-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1OC2(CO)CC(C(O)C(O)C2O)N1Br
InChIInChI=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
InChIKeySVXYAZRXGDKVFH-UHFFFAOYSA-N
XLogP-1.67
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R,6S,7R,8R)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
CID 125126383
(1S,5R,6R,7S,8S)-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
CID 98047609
(1R,2R,3R,4S,5R)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 51003894
(3S,4S,5S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-one
CID 175694437
(3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-one
CID 131122985
3-ethyl-5-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 115064735
(4S,6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-3-methyl-4-phenyl-1,7-dioxa-3-azaspiro[5.5]undecan-2-one
CID 25112839
3-hydroxy-4,4-bis(hydroxymethyl)oxolan-2-one
CID 11137448
(4S,5R,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one
CID 11378826
(2R,3R,5S,6R)-1-[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,2,3,4,5,6-hexol
CID 142629034
(4S,5S,6S)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-one
CID 25119139
5-ethyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 130151846

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).