(3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate

C8H8O7 — CID 71317371

IUPAC(3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate
SMILESCC(=O)OC1(C(C)=O)C(=O)OC(=O)C1O
InChIInChI=1S/C8H8O7/c1-3(9)8(15-4(2)10)5(11)6(12)14-7(8)13/h5,11H,1-2H3
InChIKeyBYRCWJBGJRGRIB-UHFFFAOYSA-N
MW216.14 g/mol
LogP-1.68
Rot. Bonds2

About (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate

(3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate (PubChem CID 71317371) has the molecular formula C8H8O7 and a molecular weight of 216.14 g/mol. Its IUPAC name is (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate.

Molecular Properties

Compound Name(3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate
PubChem CID71317371
Molecular FormulaC8H8O7
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Name(3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate
SMILESCC(=O)OC1(C(C)=O)C(=O)OC(=O)C1O
InChIInChI=1S/C8H8O7/c1-3(9)8(15-4(2)10)5(11)6(12)14-7(8)13/h5,11H,1-2H3
InChIKeyBYRCWJBGJRGRIB-UHFFFAOYSA-N
XLogP-1.68
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-1.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate?
The IUPAC name of (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate (CID 71317371) is (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate.
What is the SMILES notation for (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate?
The canonical SMILES for (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate is CC(=O)OC1(C(C)=O)C(=O)OC(=O)C1O.
What is the InChIKey of (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate?
The InChIKey is BYRCWJBGJRGRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O7/c1-3(9)8(15-4(2)10)5(11)6(12)14-7(8)13/h5,11H,1-2H3.
What are the key properties of (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate?
(3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate has a molecular weight of 216.14 g/mol, XLogP of -1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-hydroxy-2,5-dioxooxolan-3-yl) acetate is sourced from PubChem (CID 71317371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).