(2R)-4,6-dioxooxane-2-carboxylic acid

C6H6O5 — CID 124707644

IUPAC(2R)-4,6-dioxooxane-2-carboxylic acid
SMILESO=C1CC(=O)O[C@@H](C(=O)O)C1
InChIInChI=1S/C6H6O5/c7-3-1-4(6(9)10)11-5(8)2-3/h4H,1-2H2,(H,9,10)/t4-/m1/s1
InChIKeyNRBUQMAOEWKPPZ-SCSAIBSYSA-N
MW158.11 g/mol
LogP-0.65
Rot. Bonds1

About (2R)-4,6-dioxooxane-2-carboxylic acid

(2R)-4,6-dioxooxane-2-carboxylic acid (PubChem CID 124707644) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is (2R)-4,6-dioxooxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4,6-dioxooxane-2-carboxylic acid
PubChem CID124707644
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name(2R)-4,6-dioxooxane-2-carboxylic acid
SMILESO=C1CC(=O)O[C@@H](C(=O)O)C1
InChIInChI=1S/C6H6O5/c7-3-1-4(6(9)10)11-5(8)2-3/h4H,1-2H2,(H,9,10)/t4-/m1/s1
InChIKeyNRBUQMAOEWKPPZ-SCSAIBSYSA-N
XLogP-0.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.65
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 (2R)-4,6-dioxooxane-2-carboxylic acid?
The IUPAC name of (2R)-4,6-dioxooxane-2-carboxylic acid (CID 124707644) is (2R)-4,6-dioxooxane-2-carboxylic acid.
What is the SMILES notation for (2R)-4,6-dioxooxane-2-carboxylic acid?
The canonical SMILES for (2R)-4,6-dioxooxane-2-carboxylic acid is O=C1CC(=O)O[C@@H](C(=O)O)C1.
What is the InChIKey of (2R)-4,6-dioxooxane-2-carboxylic acid?
The InChIKey is NRBUQMAOEWKPPZ-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H6O5/c7-3-1-4(6(9)10)11-5(8)2-3/h4H,1-2H2,(H,9,10)/t4-/m1/s1.
What are the key properties of (2R)-4,6-dioxooxane-2-carboxylic acid?
(2R)-4,6-dioxooxane-2-carboxylic acid has a molecular weight of 158.11 g/mol, XLogP of -0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,6-dioxooxane-2-carboxylic acid is sourced from PubChem (CID 124707644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).