[(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate

C11H12N2O6S — CID 69345813

IUPAC[(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
SMILESO=C1N2C[C@H](c3ccccc3[C@@H]2CO)N1OS(=O)(=O)O
InChIInChI=1S/C11H12N2O6S/c14-6-10-8-4-2-1-3-7(8)9-5-12(10)11(15)13(9)19-20(16,17)18/h1-4,9-10,14H,5-6H2,(H,16,17,18)/t9-,10+/m1/s1
InChIKeyVWSDGNURRLFEHM-ZJUUUORDSA-N
MW300.29 g/mol
LogP0.25
Rot. Bonds3

About [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate

[(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate (PubChem CID 69345813) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
PubChem CID69345813
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name[(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
SMILESO=C1N2C[C@H](c3ccccc3[C@@H]2CO)N1OS(=O)(=O)O
InChIInChI=1S/C11H12N2O6S/c14-6-10-8-4-2-1-3-7(8)9-5-12(10)11(15)13(9)19-20(16,17)18/h1-4,9-10,14H,5-6H2,(H,16,17,18)/t9-,10+/m1/s1
InChIKeyVWSDGNURRLFEHM-ZJUUUORDSA-N
XLogP0.25
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The IUPAC name of [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate (CID 69345813) is [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate.
What is the SMILES notation for [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The canonical SMILES for [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate is O=C1N2C[C@H](c3ccccc3[C@@H]2CO)N1OS(=O)(=O)O.
What is the InChIKey of [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The InChIKey is VWSDGNURRLFEHM-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H12N2O6S/c14-6-10-8-4-2-1-3-7(8)9-5-12(10)11(15)13(9)19-20(16,17)18/h1-4,9-10,14H,5-6H2,(H,16,17,18)/t9-,10+/m1/s1.
What are the key properties of [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
[(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate has a molecular weight of 300.29 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-8-(hydroxymethyl)-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate is sourced from PubChem (CID 69345813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).