2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid

C9H8O7 — CID 54259730

IUPAC2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid
SMILESO=C1OC(=O)C2(C(=O)O)CC1CC2C(=O)O
InChIInChI=1S/C9H8O7/c10-5(11)4-1-3-2-9(4,7(13)14)8(15)16-6(3)12/h3-4H,1-2H2,(H,10,11)(H,13,14)
InChIKeyRCQHVNCULOYIJX-UHFFFAOYSA-N
MW228.16 g/mol
LogP-0.75
Rot. Bonds2

About 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid

2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid (PubChem CID 54259730) has the molecular formula C9H8O7 and a molecular weight of 228.16 g/mol. Its IUPAC name is 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid
PubChem CID54259730
Molecular FormulaC9H8O7
Molecular Weight228.16 g/mol
Exact Mass228.03
IUPAC Name2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid
SMILESO=C1OC(=O)C2(C(=O)O)CC1CC2C(=O)O
InChIInChI=1S/C9H8O7/c10-5(11)4-1-3-2-9(4,7(13)14)8(15)16-6(3)12/h3-4H,1-2H2,(H,10,11)(H,13,14)
InChIKeyRCQHVNCULOYIJX-UHFFFAOYSA-N
XLogP-0.75
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 ≤ 5-0.75
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 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid?
The IUPAC name of 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid (CID 54259730) is 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid?
The canonical SMILES for 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid is O=C1OC(=O)C2(C(=O)O)CC1CC2C(=O)O.
What is the InChIKey of 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid?
The InChIKey is RCQHVNCULOYIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O7/c10-5(11)4-1-3-2-9(4,7(13)14)8(15)16-6(3)12/h3-4H,1-2H2,(H,10,11)(H,13,14).
What are the key properties of 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid?
2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid has a molecular weight of 228.16 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-oxabicyclo[3.2.1]octane-1,7-dicarboxylic acid is sourced from PubChem (CID 54259730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).