[(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate

C8H8O9 — CID 87406959

IUPAC[(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate
SMILESCC(=O)OO[C@@]1(OC(C)=O)C(=O)OC(=O)[C@@H]1O
InChIInChI=1S/C8H8O9/c1-3(9)15-8(17-16-4(2)10)5(11)6(12)14-7(8)13/h5,11H,1-2H3/t5-,8+/m0/s1
InChIKeyQUVMDQHHCOYGNT-YLWLKBPMSA-N
MW248.14 g/mol
LogP-1.82
Rot. Bonds3

About [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate

[(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate (PubChem CID 87406959) has the molecular formula C8H8O9 and a molecular weight of 248.14 g/mol. Its IUPAC name is [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate
PubChem CID87406959
Molecular FormulaC8H8O9
Molecular Weight248.14 g/mol
Exact Mass248.02
IUPAC Name[(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate
SMILESCC(=O)OO[C@@]1(OC(C)=O)C(=O)OC(=O)[C@@H]1O
InChIInChI=1S/C8H8O9/c1-3(9)15-8(17-16-4(2)10)5(11)6(12)14-7(8)13/h5,11H,1-2H3/t5-,8+/m0/s1
InChIKeyQUVMDQHHCOYGNT-YLWLKBPMSA-N
XLogP-1.82
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate?
The IUPAC name of [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate (CID 87406959) is [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate is CC(=O)OO[C@@]1(OC(C)=O)C(=O)OC(=O)[C@@H]1O.
What is the InChIKey of [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate?
The InChIKey is QUVMDQHHCOYGNT-YLWLKBPMSA-N. The full InChI is InChI=1S/C8H8O9/c1-3(9)15-8(17-16-4(2)10)5(11)6(12)14-7(8)13/h5,11H,1-2H3/t5-,8+/m0/s1.
What are the key properties of [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate?
[(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate has a molecular weight of 248.14 g/mol, XLogP of -1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-acetylperoxy-4-hydroxy-2,5-dioxooxolan-3-yl] acetate is sourced from PubChem (CID 87406959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).