9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

C18H23N3O5 — CID 59343187

IUPAC9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(Cn3cc(Cc4ccccc4)nn3)O2)C1O
InChIInChI=1S/C18H23N3O5/c22-15-16(23)18-25-8-4-7-24-17(15)14(26-18)11-21-10-13(19-20-21)9-12-5-2-1-3-6-12/h1-3,5-6,10,14-18,22-23H,4,7-9,11H2
InChIKeyIQWKUFCTKDUXQA-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.12
Rot. Bonds4

About 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 59343187) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID59343187
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(Cn3cc(Cc4ccccc4)nn3)O2)C1O
InChIInChI=1S/C18H23N3O5/c22-15-16(23)18-25-8-4-7-24-17(15)14(26-18)11-21-10-13(19-20-21)9-12-5-2-1-3-6-12/h1-3,5-6,10,14-18,22-23H,4,7-9,11H2
InChIKeyIQWKUFCTKDUXQA-UHFFFAOYSA-N
XLogP0.12
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 59343187) is 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is OC1C2OCCCOC(C(Cn3cc(Cc4ccccc4)nn3)O2)C1O.
What is the InChIKey of 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is IQWKUFCTKDUXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-15-16(23)18-25-8-4-7-24-17(15)14(26-18)11-21-10-13(19-20-21)9-12-5-2-1-3-6-12/h1-3,5-6,10,14-18,22-23H,4,7-9,11H2.
What are the key properties of 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 361.40 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 59343187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).