2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

C28H31N3O5 — CID 15236003

IUPAC2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCOC1OC(CN=[N+]=[N-])C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C28H31N3O5/c1-32-28-27(35-20-23-15-9-4-10-16-23)26(34-19-22-13-7-3-8-14-22)25(24(36-28)17-30-31-29)33-18-21-11-5-2-6-12-21/h2-16,24-28H,17-20H2,1H3
InChIKeyGBNILPPFXNLDEV-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.42
Rot. Bonds12

About 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 15236003) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
PubChem CID15236003
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCOC1OC(CN=[N+]=[N-])C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C28H31N3O5/c1-32-28-27(35-20-23-15-9-4-10-16-23)26(34-19-22-13-7-3-8-14-22)25(24(36-28)17-30-31-29)33-18-21-11-5-2-6-12-21/h2-16,24-28H,17-20H2,1H3
InChIKeyGBNILPPFXNLDEV-UHFFFAOYSA-N
XLogP5.42
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (CID 15236003) is 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is COC1OC(CN=[N+]=[N-])C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is GBNILPPFXNLDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-32-28-27(35-20-23-15-9-4-10-16-23)26(34-19-22-13-7-3-8-14-22)25(24(36-28)17-30-31-29)33-18-21-11-5-2-6-12-21/h2-16,24-28H,17-20H2,1H3.
What are the key properties of 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 489.57 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 15236003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).