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

C14H12O8 — CID 87580567

IUPAC2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione
SMILESO=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCCO
InChIInChI=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
InChIKeyGWTLCDVWKFPCSO-UHFFFAOYSA-N
MW308.24 g/mol
LogP-0.41
Rot. Bonds1

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 Name2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione
PubChem CID87580567
Molecular FormulaC14H12O8
Molecular Weight308.24 g/mol
Exact Mass308.05
IUPAC Name2-benzofuran-1,3-dione;ethane-1,2-diol;furan-2,5-dione
SMILESO=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCCO
InChIInChI=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
InChIKeyGWTLCDVWKFPCSO-UHFFFAOYSA-N
XLogP-0.41
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 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).