9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

C12H18N2O5 — CID 59343193

IUPAC9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(Cn3ccnc3)O2)C1O
InChIInChI=1S/C12H18N2O5/c15-9-10(16)12-18-5-1-4-17-11(9)8(19-12)6-14-3-2-13-7-14/h2-3,7-12,15-16H,1,4-6H2
InChIKeyWYRYSAPTRZTBOD-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.86
Rot. Bonds2

About 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 59343193) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID59343193
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(Cn3ccnc3)O2)C1O
InChIInChI=1S/C12H18N2O5/c15-9-10(16)12-18-5-1-4-17-11(9)8(19-12)6-14-3-2-13-7-14/h2-3,7-12,15-16H,1,4-6H2
InChIKeyWYRYSAPTRZTBOD-UHFFFAOYSA-N
XLogP-0.86
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 59343193) is 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is OC1C2OCCCOC(C(Cn3ccnc3)O2)C1O.
What is the InChIKey of 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is WYRYSAPTRZTBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c15-9-10(16)12-18-5-1-4-17-11(9)8(19-12)6-14-3-2-13-7-14/h2-3,7-12,15-16H,1,4-6H2.
What are the key properties of 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 270.28 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(imidazol-1-ylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 59343193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).