[(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate

C11H16N4O7 — CID 59902839

IUPAC[(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate
SMILESCOOC1C(OC(C)=O)C(OC(C)=O)O[C@@H]1c1nnn(C)n1
InChIInChI=1S/C11H16N4O7/c1-5(16)19-9-7(22-18-4)8(10-12-14-15(3)13-10)21-11(9)20-6(2)17/h7-9,11H,1-4H3/t7?,8-,9?,11?/m0/s1
InChIKeyGYBYPYXLSPBPHO-YKMBTHGJSA-N
MW316.27 g/mol
LogP-0.95
Rot. Bonds5

About [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate

[(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate (PubChem CID 59902839) has the molecular formula C11H16N4O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate
PubChem CID59902839
Molecular FormulaC11H16N4O7
Molecular Weight316.27 g/mol
Exact Mass316.10
IUPAC Name[(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate
SMILESCOOC1C(OC(C)=O)C(OC(C)=O)O[C@@H]1c1nnn(C)n1
InChIInChI=1S/C11H16N4O7/c1-5(16)19-9-7(22-18-4)8(10-12-14-15(3)13-10)21-11(9)20-6(2)17/h7-9,11H,1-4H3/t7?,8-,9?,11?/m0/s1
InChIKeyGYBYPYXLSPBPHO-YKMBTHGJSA-N
XLogP-0.95
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate?
The IUPAC name of [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate (CID 59902839) is [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate is COOC1C(OC(C)=O)C(OC(C)=O)O[C@@H]1c1nnn(C)n1.
What is the InChIKey of [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate?
The InChIKey is GYBYPYXLSPBPHO-YKMBTHGJSA-N. The full InChI is InChI=1S/C11H16N4O7/c1-5(16)19-9-7(22-18-4)8(10-12-14-15(3)13-10)21-11(9)20-6(2)17/h7-9,11H,1-4H3/t7?,8-,9?,11?/m0/s1.
What are the key properties of [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate?
[(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate has a molecular weight of 316.27 g/mol, XLogP of -0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-acetyloxy-4-methylperoxy-5-(2-methyltetrazol-5-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 59902839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).