5,7a-dihydro-1-benzofuran-2,3-dione

C8H6O3 — CID 91569581

IUPAC5,7a-dihydro-1-benzofuran-2,3-dione
SMILESO=C1OC2C=CCC=C2C1=O
InChIInChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)11-8(7)10/h2-4,6H,1H2
InChIKeyOKSVQNBTGYTVRE-UHFFFAOYSA-N
MW150.13 g/mol
LogP0.37
Rot. Bonds

About 5,7a-dihydro-1-benzofuran-2,3-dione

5,7a-dihydro-1-benzofuran-2,3-dione (PubChem CID 91569581) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 5,7a-dihydro-1-benzofuran-2,3-dione.

Molecular Properties

Compound Name5,7a-dihydro-1-benzofuran-2,3-dione
PubChem CID91569581
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name5,7a-dihydro-1-benzofuran-2,3-dione
SMILESO=C1OC2C=CCC=C2C1=O
InChIInChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)11-8(7)10/h2-4,6H,1H2
InChIKeyOKSVQNBTGYTVRE-UHFFFAOYSA-N
XLogP0.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 88306641
dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
CID 135080689
(7aS)-7,7a-dihydro-1-benzofuran-2,6-dione
CID 639176
7,7A-dihydrobenzofuran-2,6-dione
CID 21578514
7aH-cyclopenta[b]pyran-3,4-dione
CID 20534339
3-Ethylidene-5-methyloxolane-2,4-dione
CID 54511119
3,3a-Dihydro-2-benzofuran-1,4-dione
CID 67710167
(3E)-5-ethyl-3-ethylideneoxolane-2,4-dione
CID 143535181
(3-Oxo-1,2,5,6-tetrahydroinden-1-yl) 2-methylprop-2-enoate
CID 169889269
3-(Oxolan-2-yl)pyran-2,5-dione
CID 174491793
(2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione
CID 11183379
(7aR)-7,7a-dihydro-1-benzofuran-2,6-dione
CID 45122656

Frequently Asked Questions

What is the IUPAC name of 5,7a-dihydro-1-benzofuran-2,3-dione?
The IUPAC name of 5,7a-dihydro-1-benzofuran-2,3-dione (CID 91569581) is 5,7a-dihydro-1-benzofuran-2,3-dione.
What is the SMILES notation for 5,7a-dihydro-1-benzofuran-2,3-dione?
The canonical SMILES for 5,7a-dihydro-1-benzofuran-2,3-dione is O=C1OC2C=CCC=C2C1=O.
What is the InChIKey of 5,7a-dihydro-1-benzofuran-2,3-dione?
The InChIKey is OKSVQNBTGYTVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)11-8(7)10/h2-4,6H,1H2.
What are the key properties of 5,7a-dihydro-1-benzofuran-2,3-dione?
5,7a-dihydro-1-benzofuran-2,3-dione has a molecular weight of 150.13 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7a-dihydro-1-benzofuran-2,3-dione is sourced from PubChem (CID 91569581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).