[(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate

C20H17N3O5 — CID 11211161

IUPAC[(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
SMILES[N-]=[N+]=N[C@@H]1[C@H](OC(=O)c2ccccc2)C=CO[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C20H17N3O5/c21-23-22-18-16(28-20(25)15-9-5-2-6-10-15)11-12-26-17(18)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18H,13H2/t16-,17-,18-/m1/s1
InChIKeyZJRQHWIBKDAKNL-KZNAEPCWSA-N
MW379.37 g/mol
LogP3.66
Rot. Bonds6

About [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate

[(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate (PubChem CID 11211161) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
PubChem CID11211161
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name[(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate
SMILES[N-]=[N+]=N[C@@H]1[C@H](OC(=O)c2ccccc2)C=CO[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C20H17N3O5/c21-23-22-18-16(28-20(25)15-9-5-2-6-10-15)11-12-26-17(18)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18H,13H2/t16-,17-,18-/m1/s1
InChIKeyZJRQHWIBKDAKNL-KZNAEPCWSA-N
XLogP3.66
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate (CID 11211161) is [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate is [N-]=[N+]=N[C@@H]1[C@H](OC(=O)c2ccccc2)C=CO[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate?
The InChIKey is ZJRQHWIBKDAKNL-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H17N3O5/c21-23-22-18-16(28-20(25)15-9-5-2-6-10-15)11-12-26-17(18)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18H,13H2/t16-,17-,18-/m1/s1.
What are the key properties of [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate?
[(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate has a molecular weight of 379.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3-azido-4-benzoyloxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate is sourced from PubChem (CID 11211161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).