[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate

C20H19N3O8 — CID 175187901

IUPAC[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILES[N-]=[N+]=NO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O8/c21-22-23-31-20-17(30-19(27)13-9-5-2-6-10-13)15(25)16(14(11-24)28-20)29-18(26)12-7-3-1-4-8-12/h1-10,14-17,20,24-25H,11H2/t14-,15+,16-,17-,20+/m1/s1
InChIKeyUDXOXABAOZVZDY-JZBZHOAESA-N
MW429.39 g/mol
LogP1.76
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate

[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 175187901) has the molecular formula C20H19N3O8 and a molecular weight of 429.39 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID175187901
Molecular FormulaC20H19N3O8
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILES[N-]=[N+]=NO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O8/c21-22-23-31-20-17(30-19(27)13-9-5-2-6-10-13)15(25)16(14(11-24)28-20)29-18(26)12-7-3-1-4-8-12/h1-10,14-17,20,24-25H,11H2/t14-,15+,16-,17-,20+/m1/s1
InChIKeyUDXOXABAOZVZDY-JZBZHOAESA-N
XLogP1.76
TPSA160.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-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

[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(3S,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl] benzoate
CID 134852831
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 175187901) is [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate is [N-]=[N+]=NO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The InChIKey is UDXOXABAOZVZDY-JZBZHOAESA-N. The full InChI is InChI=1S/C20H19N3O8/c21-22-23-31-20-17(30-19(27)13-9-5-2-6-10-13)15(25)16(14(11-24)28-20)29-18(26)12-7-3-1-4-8-12/h1-10,14-17,20,24-25H,11H2/t14-,15+,16-,17-,20+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 429.39 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 175187901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).