[(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C12H15N3O7 — CID 11738495

IUPAC[(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])C(OC(C)=O)=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H15N3O7/c1-6(16)19-5-11-9(20-7(2)17)4-10(21-8(3)18)12(22-11)14-15-13/h4,9,11-12H,5H2,1-3H3/t9-,11+,12-/m0/s1
InChIKeyYXDINDSPAJFEBU-WCQGTBRESA-N
MW313.27 g/mol
LogP0.96
Rot. Bonds5

About [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11738495) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11738495
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name[(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])C(OC(C)=O)=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H15N3O7/c1-6(16)19-5-11-9(20-7(2)17)4-10(21-8(3)18)12(22-11)14-15-13/h4,9,11-12H,5H2,1-3H3/t9-,11+,12-/m0/s1
InChIKeyYXDINDSPAJFEBU-WCQGTBRESA-N
XLogP0.96
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 50.96
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 [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate 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 [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11738495) is [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])C(OC(C)=O)=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is YXDINDSPAJFEBU-WCQGTBRESA-N. The full InChI is InChI=1S/C12H15N3O7/c1-6(16)19-5-11-9(20-7(2)17)4-10(21-8(3)18)12(22-11)14-15-13/h4,9,11-12H,5H2,1-3H3/t9-,11+,12-/m0/s1.
What are the key properties of [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 313.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3,5-diacetyloxy-6-azido-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11738495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).