6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid

C10H8O6 — CID 87163851

IUPAC6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid
SMILESO=CC1CC2=C(CC1C(=O)O)C(=O)OC2=O
InChIInChI=1S/C10H8O6/c11-3-4-1-6-7(2-5(4)8(12)13)10(15)16-9(6)14/h3-5H,1-2H2,(H,12,13)
InChIKeyPLBBKUWTVFPCTA-UHFFFAOYSA-N
MW224.17 g/mol
LogP-0.32
Rot. Bonds2

About 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid

6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid (PubChem CID 87163851) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid
PubChem CID87163851
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid
SMILESO=CC1CC2=C(CC1C(=O)O)C(=O)OC2=O
InChIInChI=1S/C10H8O6/c11-3-4-1-6-7(2-5(4)8(12)13)10(15)16-9(6)14/h3-5H,1-2H2,(H,12,13)
InChIKeyPLBBKUWTVFPCTA-UHFFFAOYSA-N
XLogP-0.32
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid
CID 160880182
(1S,2R,3S)-3-hydroxy-2-[(2R)-3-oxooxiran-2-yl]cyclopentane-1-carbaldehyde
CID 57160158
(6S)-6-formylcyclohex-3-ene-1-carboxylic acid
CID 142182365
(2S,3S)-5-oxo-2-phenyloxolane-3-carboxylic acid
CID 825874
5-acetyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
CID 54015301
(3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid
CID 91251115
4-oxooxetane-2-carboxylic acid
CID 55299922
6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130002696
2,4-dioxo-3-oxabicyclo[3.2.1]octane-6-carboxylic acid
CID 21293238
(2S,3R)-2-(methoxymethyl)-6-oxopiperidine-3-carboxylic acid
CID 90488095
(3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951610
4-methyl-5-oxooxolane-3-carboxylic acid
CID 166063957

Frequently Asked Questions

What is the IUPAC name of 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid?
The IUPAC name of 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid (CID 87163851) is 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid is O=CC1CC2=C(CC1C(=O)O)C(=O)OC2=O.
What is the InChIKey of 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid?
The InChIKey is PLBBKUWTVFPCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6/c11-3-4-1-6-7(2-5(4)8(12)13)10(15)16-9(6)14/h3-5H,1-2H2,(H,12,13).
What are the key properties of 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid?
6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid has a molecular weight of 224.17 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-1,3-dioxo-4,5,6,7-tetrahydro-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 87163851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).