[(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate

C12H15N3O7 — CID 11220714

IUPAC[(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate
SMILESC=C1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H15N3O7/c1-5-9(20-6(2)16)10(21-7(3)17)11(22-8(4)18)12(19-5)14-15-13/h9-12H,1H2,2-4H3/t9-,10+,11+,12+/m1/s1
InChIKeyNCPGAEBMIAALCG-RHYQMDGZSA-N
MW313.27 g/mol
LogP0.96
Rot. Bonds4

About [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate

[(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate (PubChem CID 11220714) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate
PubChem CID11220714
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name[(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate
SMILESC=C1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H15N3O7/c1-5-9(20-6(2)16)10(21-7(3)17)11(22-8(4)18)12(19-5)14-15-13/h9-12H,1H2,2-4H3/t9-,10+,11+,12+/m1/s1
InChIKeyNCPGAEBMIAALCG-RHYQMDGZSA-N
XLogP0.96
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate (CID 11220714) is [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate is C=C1O[C@H](N=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate?
The InChIKey is NCPGAEBMIAALCG-RHYQMDGZSA-N. The full InChI is InChI=1S/C12H15N3O7/c1-5-9(20-6(2)16)10(21-7(3)17)11(22-8(4)18)12(19-5)14-15-13/h9-12H,1H2,2-4H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate?
[(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate has a molecular weight of 313.27 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-3,5-diacetyloxy-2-azido-6-methylideneoxan-4-yl] acetate is sourced from PubChem (CID 11220714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).