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

C9H8O7 — CID 54193356

IUPAC1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C2C(=O)OC(=O)C12
InChIInChI=1S/C9H8O7/c10-6(11)2-1-3(7(12)13)5-4(2)8(14)16-9(5)15/h2-5H,1H2,(H,10,11)(H,12,13)
InChIKeyPKAZTQAYYAYDTA-UHFFFAOYSA-N
MW228.16 g/mol
LogP-0.89
Rot. Bonds2

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

1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid (PubChem CID 54193356) has the molecular formula C9H8O7 and a molecular weight of 228.16 g/mol. Its IUPAC name is 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid
PubChem CID54193356
Molecular FormulaC9H8O7
Molecular Weight228.16 g/mol
Exact Mass228.03
IUPAC Name1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)O)C2C(=O)OC(=O)C12
InChIInChI=1S/C9H8O7/c10-6(11)2-1-3(7(12)13)5-4(2)8(14)16-9(5)15/h2-5H,1H2,(H,10,11)(H,12,13)
InChIKeyPKAZTQAYYAYDTA-UHFFFAOYSA-N
XLogP-0.89
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4,6-dicarboxylic acid?
The IUPAC name of 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid (CID 54193356) is 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid.
What is the SMILES notation for 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid?
The canonical SMILES for 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid is O=C(O)C1CC(C(=O)O)C2C(=O)OC(=O)C12.
What is the InChIKey of 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid?
The InChIKey is PKAZTQAYYAYDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O7/c10-6(11)2-1-3(7(12)13)5-4(2)8(14)16-9(5)15/h2-5H,1H2,(H,10,11)(H,12,13).
What are the key properties of 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid?
1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid has a molecular weight of 228.16 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4,6-dicarboxylic acid is sourced from PubChem (CID 54193356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).