3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

C8H8O3 — CID 13321638

IUPAC3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CCCC=C12
InChIInChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h3,6H,1-2,4H2
InChIKeyXVGQCWWUXBWHHZ-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.80
Rot. Bonds

About 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 13321638) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
PubChem CID13321638
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CCCC=C12
InChIInChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h3,6H,1-2,4H2
InChIKeyXVGQCWWUXBWHHZ-UHFFFAOYSA-N
XLogP0.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (CID 13321638) is 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2CCCC=C12.
What is the InChIKey of 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is XVGQCWWUXBWHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h3,6H,1-2,4H2.
What are the key properties of 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 152.15 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 13321638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).