7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C14H23N3O6 — CID 129207713

IUPAC7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC1(C)OCC2OC(OCCN=[N+]=[N-])C3OC(C)(C)OC3C2O1
InChIInChI=1S/C14H23N3O6/c1-13(2)19-7-8-9(21-13)10-11(23-14(3,4)22-10)12(20-8)18-6-5-16-17-15/h8-12H,5-7H2,1-4H3
InChIKeyPGLWPYSKGXMABN-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.71
Rot. Bonds4

About 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 129207713) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID129207713
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC1(C)OCC2OC(OCCN=[N+]=[N-])C3OC(C)(C)OC3C2O1
InChIInChI=1S/C14H23N3O6/c1-13(2)19-7-8-9(21-13)10-11(23-14(3,4)22-10)12(20-8)18-6-5-16-17-15/h8-12H,5-7H2,1-4H3
InChIKeyPGLWPYSKGXMABN-UHFFFAOYSA-N
XLogP1.71
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 129207713) is 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is CC1(C)OCC2OC(OCCN=[N+]=[N-])C3OC(C)(C)OC3C2O1.
What is the InChIKey of 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is PGLWPYSKGXMABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-13(2)19-7-8-9(21-13)10-11(23-14(3,4)22-10)12(20-8)18-6-5-16-17-15/h8-12H,5-7H2,1-4H3.
What are the key properties of 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 329.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-azidoethoxy)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 129207713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).