[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate

C20H16N4O5 — CID 11417942

IUPAC[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate
SMILESN#C[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H16N4O5/c21-11-15-18(29-20(26)14-9-5-2-6-10-14)17(23-24-22)16(12-27-15)28-19(25)13-7-3-1-4-8-13/h1-10,15-18H,12H2/t15-,16-,17-,18+/m1/s1
InChIKeyQJXWSSBOCAZXBZ-TVFCKZIOSA-N
MW392.37 g/mol
LogP3.04
Rot. Bonds5

About [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate

[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate (PubChem CID 11417942) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate
PubChem CID11417942
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate
SMILESN#C[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H16N4O5/c21-11-15-18(29-20(26)14-9-5-2-6-10-14)17(23-24-22)16(12-27-15)28-19(25)13-7-3-1-4-8-13/h1-10,15-18H,12H2/t15-,16-,17-,18+/m1/s1
InChIKeyQJXWSSBOCAZXBZ-TVFCKZIOSA-N
XLogP3.04
TPSA134.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
(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
[(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
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 51055879
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(2-chloro-3-cyanocyclopropyl) benzoate
CID 67366525

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate (CID 11417942) is [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate is N#C[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](N=[N+]=[N-])[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate?
The InChIKey is QJXWSSBOCAZXBZ-TVFCKZIOSA-N. The full InChI is InChI=1S/C20H16N4O5/c21-11-15-18(29-20(26)14-9-5-2-6-10-14)17(23-24-22)16(12-27-15)28-19(25)13-7-3-1-4-8-13/h1-10,15-18H,12H2/t15-,16-,17-,18+/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate?
[(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate has a molecular weight of 392.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4-azido-5-benzoyloxy-6-cyanooxan-3-yl] benzoate is sourced from PubChem (CID 11417942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).