[(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate

C11H12O5S — CID 129012252

IUPAC[(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@H]1CC2c3ccccc3C1[C@@H]2O
InChIInChI=1S/C11H12O5S/c12-11-8-5-9(16-17(13,14)15)10(11)7-4-2-1-3-6(7)8/h1-4,8-12H,5H2,(H,13,14,15)/t8?,9-,10?,11+/m0/s1
InChIKeyJEOWJRHSXUQPAX-QONHTCSSSA-N
MW256.28 g/mol
LogP0.82
Rot. Bonds2

About [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate

[(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate (PubChem CID 129012252) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate.

Molecular Properties

Compound Name[(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate
PubChem CID129012252
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name[(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@H]1CC2c3ccccc3C1[C@@H]2O
InChIInChI=1S/C11H12O5S/c12-11-8-5-9(16-17(13,14)15)10(11)7-4-2-1-3-6(7)8/h1-4,8-12H,5H2,(H,13,14,15)/t8?,9-,10?,11+/m0/s1
InChIKeyJEOWJRHSXUQPAX-QONHTCSSSA-N
XLogP0.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate?
The IUPAC name of [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate (CID 129012252) is [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate.
What is the SMILES notation for [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate?
The canonical SMILES for [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate is O=S(=O)(O)O[C@H]1CC2c3ccccc3C1[C@@H]2O.
What is the InChIKey of [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate?
The InChIKey is JEOWJRHSXUQPAX-QONHTCSSSA-N. The full InChI is InChI=1S/C11H12O5S/c12-11-8-5-9(16-17(13,14)15)10(11)7-4-2-1-3-6(7)8/h1-4,8-12H,5H2,(H,13,14,15)/t8?,9-,10?,11+/m0/s1.
What are the key properties of [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate?
[(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate has a molecular weight of 256.28 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,11R)-11-hydroxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] hydrogen sulfate is sourced from PubChem (CID 129012252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).