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

C8H8O7 — CID 513914

IUPAC[(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)OC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3/t5-,6-/m1/s1
InChIKeyXAKITKDHDMPGPW-PHDIDXHHSA-N
MW216.14 g/mol
LogP-1.07
Rot. Bonds2

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

[(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate (PubChem CID 513914) has the molecular formula C8H8O7 and a molecular weight of 216.14 g/mol. Its IUPAC name is [(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate
PubChem CID513914
Molecular FormulaC8H8O7
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Name[(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)OC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3/t5-,6-/m1/s1
InChIKeyXAKITKDHDMPGPW-PHDIDXHHSA-N
XLogP-1.07
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate?
The IUPAC name of [(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate (CID 513914) is [(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate is CC(=O)O[C@H]1C(=O)OC(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate?
The InChIKey is XAKITKDHDMPGPW-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3/t5-,6-/m1/s1.
What are the key properties of [(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate?
[(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate has a molecular weight of 216.14 g/mol, XLogP of -1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-acetyloxy-2,5-dioxooxolan-3-yl] acetate is sourced from PubChem (CID 513914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).