1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid

C9H8O5 — CID 87733258

IUPAC1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid
SMILESO=C(O)C1=CC2C(=O)OC(=O)C2CC1
InChIInChI=1S/C9H8O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h3,5-6H,1-2H2,(H,10,11)
InChIKeyRNEVHZHFKHDDHQ-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.11
Rot. Bonds1

About 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid

1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid (PubChem CID 87733258) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid
PubChem CID87733258
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid
SMILESO=C(O)C1=CC2C(=O)OC(=O)C2CC1
InChIInChI=1S/C9H8O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h3,5-6H,1-2H2,(H,10,11)
InChIKeyRNEVHZHFKHDDHQ-UHFFFAOYSA-N
XLogP0.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.11
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 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid (CID 87733258) is 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid is O=C(O)C1=CC2C(=O)OC(=O)C2CC1.
What is the InChIKey of 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid?
The InChIKey is RNEVHZHFKHDDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h3,5-6H,1-2H2,(H,10,11).
What are the key properties of 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid?
1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-3a,6,7,7a-tetrahydro-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 87733258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).