[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate

C17H19N3O7 — CID 71310755

IUPAC[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate
SMILESCC(=O)OC1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C17H19N3O7/c1-9-4-6-12(7-5-9)16(23)24-8-13-14(19-20-18)15(25-10(2)21)17(27-13)26-11(3)22/h4-7,13-15,17H,8H2,1-3H3/t13-,14-,15-,17?/m1/s1
InChIKeyLNDLSVCWKVEVIX-BOEXNKMNSA-N
MW377.35 g/mol
LogP2.05
Rot. Bonds6

About [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate

[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 71310755) has the molecular formula C17H19N3O7 and a molecular weight of 377.35 g/mol. Its IUPAC name is [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate
PubChem CID71310755
Molecular FormulaC17H19N3O7
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate
SMILESCC(=O)OC1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C17H19N3O7/c1-9-4-6-12(7-5-9)16(23)24-8-13-14(19-20-18)15(25-10(2)21)17(27-13)26-11(3)22/h4-7,13-15,17H,8H2,1-3H3/t13-,14-,15-,17?/m1/s1
InChIKeyLNDLSVCWKVEVIX-BOEXNKMNSA-N
XLogP2.05
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 52.05
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 [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate (CID 71310755) is [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate is CC(=O)OC1O[C@H](COC(=O)c2ccc(C)cc2)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is LNDLSVCWKVEVIX-BOEXNKMNSA-N. The full InChI is InChI=1S/C17H19N3O7/c1-9-4-6-12(7-5-9)16(23)24-8-13-14(19-20-18)15(25-10(2)21)17(27-13)26-11(3)22/h4-7,13-15,17H,8H2,1-3H3/t13-,14-,15-,17?/m1/s1.
What are the key properties of [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate?
[(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 377.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4,5-diacetyloxy-3-azidooxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 71310755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).