[5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

C22H25N3O6 — CID 14605859

IUPAC[5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(COCc2ccccc2)OC(O)C(N=[N+]=[N-])C1OCc1ccccc1
InChIInChI=1S/C22H25N3O6/c1-15(26)30-20-18(14-28-12-16-8-4-2-5-9-16)31-22(27)19(24-25-23)21(20)29-13-17-10-6-3-7-11-17/h2-11,18-22,27H,12-14H2,1H3
InChIKeyYLNQBPOYENRBRE-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.12
Rot. Bonds9

About [5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

[5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 14605859) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is [5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID14605859
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name[5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(COCc2ccccc2)OC(O)C(N=[N+]=[N-])C1OCc1ccccc1
InChIInChI=1S/C22H25N3O6/c1-15(26)30-20-18(14-28-12-16-8-4-2-5-9-16)31-22(27)19(24-25-23)21(20)29-13-17-10-6-3-7-11-17/h2-11,18-22,27H,12-14H2,1H3
InChIKeyYLNQBPOYENRBRE-UHFFFAOYSA-N
XLogP3.12
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 14605859) is [5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)OC1C(COCc2ccccc2)OC(O)C(N=[N+]=[N-])C1OCc1ccccc1.
What is the InChIKey of [5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is YLNQBPOYENRBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-15(26)30-20-18(14-28-12-16-8-4-2-5-9-16)31-22(27)19(24-25-23)21(20)29-13-17-10-6-3-7-11-17/h2-11,18-22,27H,12-14H2,1H3.
What are the key properties of [5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
[5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 427.46 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 14605859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).