2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione

C₁₄H₁₂O₈ — CID 87580567

About 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione

2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione (PubChem CID 87580567) has the molecular formula C₁₄H₁₂O₈ and a molecular weight of 308.24 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione.

Molecular Properties

• Compound Name: 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione
• PubChem CID: 87580567
• Molecular Formula: C₁₄H₁₂O₈
• Molecular Weight: 308.24 g/mol
• Exact Mass: 308.05
• IUPAC Name: 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione
• SMILES: O=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCCO
• InChI: InChI=1S/C8H4O3.C4H2O3.C2H6O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;5-3-1-2-4(6)7-3;3-1-2-4/h1-4H;1-2H;3-4H,1-2H2
• InChIKey: GWTLCDVWKFPCSO-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.24
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione?

The IUPAC name of 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione (CID 87580567) is 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione.

What is the SMILES notation for 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione?

The canonical SMILES for 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione is O=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCCO.

What is the InChIKey of 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione?

The InChIKey is GWTLCDVWKFPCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C4H2O3.C2H6O2/c9-7-5-3-1-2-4-6(5)8(10)11-7;5-3-1-2-4(6)7-3;3-1-2-4/h1-4H;1-2H;3-4H,1-2H2.

What are the key properties of 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione?

2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione has a molecular weight of 308.24 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione is sourced from PubChem (CID 87580567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87580567 — identifiers, structure, computed properties (public domain)

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