(2S)-3,4-dioxopyran-2,6-dicarboxylic acid

C7H4O7 — CID 163083688

IUPAC(2S)-3,4-dioxopyran-2,6-dicarboxylic acid
SMILESO=C(O)C1=CC(=O)C(=O)[C@@H](C(=O)O)O1
InChIInChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,5H,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyAMVOMZPEOOFBGQ-YFKPBYRVSA-N
MW200.10 g/mol
LogP-1.42
Rot. Bonds2

About (2S)-3,4-dioxopyran-2,6-dicarboxylic acid

(2S)-3,4-dioxopyran-2,6-dicarboxylic acid (PubChem CID 163083688) has the molecular formula C7H4O7 and a molecular weight of 200.10 g/mol. Its IUPAC name is (2S)-3,4-dioxopyran-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-3,4-dioxopyran-2,6-dicarboxylic acid
PubChem CID163083688
Molecular FormulaC7H4O7
Molecular Weight200.10 g/mol
Exact Mass200.00
IUPAC Name(2S)-3,4-dioxopyran-2,6-dicarboxylic acid
SMILESO=C(O)C1=CC(=O)C(=O)[C@@H](C(=O)O)O1
InChIInChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,5H,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKeyAMVOMZPEOOFBGQ-YFKPBYRVSA-N
XLogP-1.42
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.10
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,4-dioxopyran-2,6-dicarboxylic acid?
The IUPAC name of (2S)-3,4-dioxopyran-2,6-dicarboxylic acid (CID 163083688) is (2S)-3,4-dioxopyran-2,6-dicarboxylic acid.
What is the SMILES notation for (2S)-3,4-dioxopyran-2,6-dicarboxylic acid?
The canonical SMILES for (2S)-3,4-dioxopyran-2,6-dicarboxylic acid is O=C(O)C1=CC(=O)C(=O)[C@@H](C(=O)O)O1.
What is the InChIKey of (2S)-3,4-dioxopyran-2,6-dicarboxylic acid?
The InChIKey is AMVOMZPEOOFBGQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,5H,(H,10,11)(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-3,4-dioxopyran-2,6-dicarboxylic acid?
(2S)-3,4-dioxopyran-2,6-dicarboxylic acid has a molecular weight of 200.10 g/mol, XLogP of -1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,4-dioxopyran-2,6-dicarboxylic acid is sourced from PubChem (CID 163083688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).