3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate

C6H5O7- — CID 90659383

IUPAC3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate
SMILESO=C1OC(CO)C(C(=O)[O-])OC1=O
InChIInChI=1S/C6H6O7/c7-1-2-3(4(8)9)13-6(11)5(10)12-2/h2-3,7H,1H2,(H,8,9)/p-1
InChIKeyNKBSFRFTBUHMJF-UHFFFAOYSA-M
MW189.10 g/mol
LogP-3.43
Rot. Bonds2

About 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate

3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate (PubChem CID 90659383) has the molecular formula C6H5O7- and a molecular weight of 189.10 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Name3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate
PubChem CID90659383
Molecular FormulaC6H5O7-
Molecular Weight189.10 g/mol
Exact Mass189.00
IUPAC Name3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate
SMILESO=C1OC(CO)C(C(=O)[O-])OC1=O
InChIInChI=1S/C6H6O7/c7-1-2-3(4(8)9)13-6(11)5(10)12-2/h2-3,7H,1H2,(H,8,9)/p-1
InChIKeyNKBSFRFTBUHMJF-UHFFFAOYSA-M
XLogP-3.43
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate?
The IUPAC name of 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate (CID 90659383) is 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate.
What is the SMILES notation for 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate?
The canonical SMILES for 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate is O=C1OC(CO)C(C(=O)[O-])OC1=O.
What is the InChIKey of 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate?
The InChIKey is NKBSFRFTBUHMJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O7/c7-1-2-3(4(8)9)13-6(11)5(10)12-2/h2-3,7H,1H2,(H,8,9)/p-1.
What are the key properties of 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate?
3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate has a molecular weight of 189.10 g/mol, XLogP of -3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 90659383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).