[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate

C26H21N3O7 — CID 46868319

IUPAC[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H21N3O7/c27-29-28-23-22(36-26(32)19-14-8-3-9-15-19)21(35-25(31)18-12-6-2-7-13-18)20(16-33-23)34-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21-,22-,23-/m1/s1
InChIKeyTZXNOKLUTVEBJT-SSGKUCQKSA-N
MW487.47 g/mol
LogP4.33
Rot. Bonds7

About [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate

[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate (PubChem CID 46868319) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
PubChem CID46868319
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H21N3O7/c27-29-28-23-22(36-26(32)19-14-8-3-9-15-19)21(35-25(31)18-12-6-2-7-13-18)20(16-33-23)34-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21-,22-,23-/m1/s1
InChIKeyTZXNOKLUTVEBJT-SSGKUCQKSA-N
XLogP4.33
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate
CID 11417942
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
CID 11702173
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
CID 53254560
(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
CID 140895417
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate (CID 46868319) is [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate is [N-]=[N+]=N[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate?
The InChIKey is TZXNOKLUTVEBJT-SSGKUCQKSA-N. The full InChI is InChI=1S/C26H21N3O7/c27-29-28-23-22(36-26(32)19-14-8-3-9-15-19)21(35-25(31)18-12-6-2-7-13-18)20(16-33-23)34-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21-,22-,23-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate?
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate has a molecular weight of 487.47 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 46868319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).