4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione

C8H6O4 — CID 88884634

IUPAC4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C1=CC=CC2O
InChIInChI=1S/C8H6O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,5-6,9H
InChIKeyTWGSRZHBICQNLI-UHFFFAOYSA-N
MW166.13 g/mol
LogP-0.46
Rot. Bonds

About 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione

4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione (PubChem CID 88884634) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione
PubChem CID88884634
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C1=CC=CC2O
InChIInChI=1S/C8H6O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,5-6,9H
InChIKeyTWGSRZHBICQNLI-UHFFFAOYSA-N
XLogP-0.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione (CID 88884634) is 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2C1=CC=CC2O.
What is the InChIKey of 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione?
The InChIKey is TWGSRZHBICQNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,5-6,9H.
What are the key properties of 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione?
4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione has a molecular weight of 166.13 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3a,4-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 88884634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).