[(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C26H21N3O7 — CID 12043200

IUPAC[(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILES[N-]=[N+]=N[C@H]1O[C@@H](COC(=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(34-23)16-33-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21-,22-,23-/m0/s1
InChIKeyJRYQCEUTVAAQHC-MLCQCVOFSA-N
MW487.47 g/mol
LogP4.33
Rot. Bonds8

About [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 12043200) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID12043200
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name[(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILES[N-]=[N+]=N[C@H]1O[C@@H](COC(=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(34-23)16-33-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21-,22-,23-/m0/s1
InChIKeyJRYQCEUTVAAQHC-MLCQCVOFSA-N
XLogP4.33
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 12043200) is [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is [N-]=[N+]=N[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is JRYQCEUTVAAQHC-MLCQCVOFSA-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(34-23)16-33-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2/t20-,21-,22-,23-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 487.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-5-azido-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 12043200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).