1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid

C8H8O5 — CID 20584024

IUPAC1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid
SMILESO=C(O)C1CC2C(=O)OC(=O)C2C1
InChIInChI=1S/C8H8O5/c9-6(10)3-1-4-5(2-3)8(12)13-7(4)11/h3-5H,1-2H2,(H,9,10)
InChIKeyVZHNTMRFBBKZET-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.20
Rot. Bonds1

About 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid

1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid (PubChem CID 20584024) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid
PubChem CID20584024
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid
SMILESO=C(O)C1CC2C(=O)OC(=O)C2C1
InChIInChI=1S/C8H8O5/c9-6(10)3-1-4-5(2-3)8(12)13-7(4)11/h3-5H,1-2H2,(H,9,10)
InChIKeyVZHNTMRFBBKZET-UHFFFAOYSA-N
XLogP-0.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.20
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-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid (CID 20584024) is 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid is O=C(O)C1CC2C(=O)OC(=O)C2C1.
What is the InChIKey of 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid?
The InChIKey is VZHNTMRFBBKZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c9-6(10)3-1-4-5(2-3)8(12)13-7(4)11/h3-5H,1-2H2,(H,9,10).
What are the key properties of 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid?
1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-carboxylic acid is sourced from PubChem (CID 20584024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).