5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane

C26H47N3O9 — CID 172549204

IUPAC5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCC(COCC(CN=[N+]=[N-])(COCC2COC(C)(C)OC2)COCC2COC(C)(C)OC2)CO1
InChIInChI=1S/C26H47N3O9/c1-23(2)33-10-20(11-34-23)7-30-17-26(16-28-29-27,18-31-8-21-12-35-24(3,4)36-13-21)19-32-9-22-14-37-25(5,6)38-15-22/h20-22H,7-19H2,1-6H3
InChIKeyKWCUEJMGJWWXAW-UHFFFAOYSA-N
MW545.67 g/mol
LogP3.53
Rot. Bonds14

About 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane

5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane (PubChem CID 172549204) has the molecular formula C26H47N3O9 and a molecular weight of 545.67 g/mol. Its IUPAC name is 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane
PubChem CID172549204
Molecular FormulaC26H47N3O9
Molecular Weight545.67 g/mol
Exact Mass545.33
IUPAC Name5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane
SMILESCC1(C)OCC(COCC(CN=[N+]=[N-])(COCC2COC(C)(C)OC2)COCC2COC(C)(C)OC2)CO1
InChIInChI=1S/C26H47N3O9/c1-23(2)33-10-20(11-34-23)7-30-17-26(16-28-29-27,18-31-8-21-12-35-24(3,4)36-13-21)19-32-9-22-14-37-25(5,6)38-15-22/h20-22H,7-19H2,1-6H3
InChIKeyKWCUEJMGJWWXAW-UHFFFAOYSA-N
XLogP3.53
TPSA131.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane?
The IUPAC name of 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane (CID 172549204) is 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane is CC1(C)OCC(COCC(CN=[N+]=[N-])(COCC2COC(C)(C)OC2)COCC2COC(C)(C)OC2)CO1.
What is the InChIKey of 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane?
The InChIKey is KWCUEJMGJWWXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O9/c1-23(2)33-10-20(11-34-23)7-30-17-26(16-28-29-27,18-31-8-21-12-35-24(3,4)36-13-21)19-32-9-22-14-37-25(5,6)38-15-22/h20-22H,7-19H2,1-6H3.
What are the key properties of 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane?
5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane has a molecular weight of 545.67 g/mol, XLogP of 3.53, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(azidomethyl)-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]propoxy]methyl]-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 172549204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).