(4-acetyloxy-2,5-dioxofuran-3-yl) acetate

C8H6O7 — CID 8597

IUPAC(4-acetyloxy-2,5-dioxofuran-3-yl) acetate
SMILESCC(=O)OC1=C(OC(C)=O)C(=O)OC1=O
InChIInChI=1S/C8H6O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h1-2H3
InChIKeyHJRDEQUJLQKDIL-UHFFFAOYSA-N
MW214.13 g/mol
LogP-0.59
Rot. Bonds2

About (4-acetyloxy-2,5-dioxofuran-3-yl) acetate

(4-acetyloxy-2,5-dioxofuran-3-yl) acetate (PubChem CID 8597) has the molecular formula C8H6O7 and a molecular weight of 214.13 g/mol. Its IUPAC name is (4-acetyloxy-2,5-dioxofuran-3-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2,5-dioxofuran-3-yl) acetate
PubChem CID8597
Molecular FormulaC8H6O7
Molecular Weight214.13 g/mol
Exact Mass214.01
IUPAC Name(4-acetyloxy-2,5-dioxofuran-3-yl) acetate
SMILESCC(=O)OC1=C(OC(C)=O)C(=O)OC1=O
InChIInChI=1S/C8H6O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h1-2H3
InChIKeyHJRDEQUJLQKDIL-UHFFFAOYSA-N
XLogP-0.59
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 5-0.59
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 (4-acetyloxy-2,5-dioxofuran-3-yl) acetate?
The IUPAC name of (4-acetyloxy-2,5-dioxofuran-3-yl) acetate (CID 8597) is (4-acetyloxy-2,5-dioxofuran-3-yl) acetate.
What is the SMILES notation for (4-acetyloxy-2,5-dioxofuran-3-yl) acetate?
The canonical SMILES for (4-acetyloxy-2,5-dioxofuran-3-yl) acetate is CC(=O)OC1=C(OC(C)=O)C(=O)OC1=O.
What is the InChIKey of (4-acetyloxy-2,5-dioxofuran-3-yl) acetate?
The InChIKey is HJRDEQUJLQKDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h1-2H3.
What are the key properties of (4-acetyloxy-2,5-dioxofuran-3-yl) acetate?
(4-acetyloxy-2,5-dioxofuran-3-yl) acetate has a molecular weight of 214.13 g/mol, XLogP of -0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,5-dioxofuran-3-yl) acetate is sourced from PubChem (CID 8597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).