[4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate

C13H18N4O7 — CID 22992054

IUPAC[4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate
SMILESCCn1nnc(C2OC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n1
InChIInChI=1S/C13H18N4O7/c1-5-17-15-12(14-16-17)10-9(21-6(2)18)11(22-7(3)19)13(24-10)23-8(4)20/h9-11,13H,5H2,1-4H3
InChIKeyBLRGTWMBKXZVLU-UHFFFAOYSA-N
MW342.31 g/mol
LogP-0.48
Rot. Bonds5

About [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate

[4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate (PubChem CID 22992054) has the molecular formula C13H18N4O7 and a molecular weight of 342.31 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate
PubChem CID22992054
Molecular FormulaC13H18N4O7
Molecular Weight342.31 g/mol
Exact Mass342.12
IUPAC Name[4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate
SMILESCCn1nnc(C2OC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n1
InChIInChI=1S/C13H18N4O7/c1-5-17-15-12(14-16-17)10-9(21-6(2)18)11(22-7(3)19)13(24-10)23-8(4)20/h9-11,13H,5H2,1-4H3
InChIKeyBLRGTWMBKXZVLU-UHFFFAOYSA-N
XLogP-0.48
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate (CID 22992054) is [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate is CCn1nnc(C2OC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n1.
What is the InChIKey of [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate?
The InChIKey is BLRGTWMBKXZVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O7/c1-5-17-15-12(14-16-17)10-9(21-6(2)18)11(22-7(3)19)13(24-10)23-8(4)20/h9-11,13H,5H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate?
[4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate has a molecular weight of 342.31 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-(2-ethyltetrazol-5-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 22992054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).