4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane

C20H21N3O4 — CID 14213909

IUPAC4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
SMILES[N-]=[N+]=NC1C2OCC(O2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C20H21N3O4/c21-23-22-17-19(25-12-15-9-5-2-6-10-15)18(16-13-26-20(17)27-16)24-11-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2
InChIKeyWGZHSGODUTUPCP-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.59
Rot. Bonds7

About 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane

4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 14213909) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID14213909
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
SMILES[N-]=[N+]=NC1C2OCC(O2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C20H21N3O4/c21-23-22-17-19(25-12-15-9-5-2-6-10-15)18(16-13-26-20(17)27-16)24-11-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2
InChIKeyWGZHSGODUTUPCP-UHFFFAOYSA-N
XLogP3.59
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane (CID 14213909) is 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane is [N-]=[N+]=NC1C2OCC(O2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is WGZHSGODUTUPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c21-23-22-17-19(25-12-15-9-5-2-6-10-15)18(16-13-26-20(17)27-16)24-11-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2.
What are the key properties of 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 367.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 14213909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).