calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate

C7H2CaO7 — CID 54686185

IUPACcalcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate
SMILESO=C([O-])c1cc(=O)c([O-])c(C(=O)O)o1.[Ca+2]
InChIInChI=1S/C7H4O7.Ca/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13;/h1,9H,(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyWJAFWYSUARCPKN-UHFFFAOYSA-L
MW238.16 g/mol
LogP-2.61
Rot. Bonds2

About calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate

calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate (PubChem CID 54686185) has the molecular formula C7H2CaO7 and a molecular weight of 238.16 g/mol. Its IUPAC name is calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Namecalcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate
PubChem CID54686185
Molecular FormulaC7H2CaO7
Molecular Weight238.16 g/mol
Exact Mass237.94
IUPAC Namecalcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate
SMILESO=C([O-])c1cc(=O)c([O-])c(C(=O)O)o1.[Ca+2]
InChIInChI=1S/C7H4O7.Ca/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13;/h1,9H,(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyWJAFWYSUARCPKN-UHFFFAOYSA-L
XLogP-2.61
TPSA130.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate?
The IUPAC name of calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate (CID 54686185) is calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate.
What is the SMILES notation for calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate?
The canonical SMILES for calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate is O=C([O-])c1cc(=O)c([O-])c(C(=O)O)o1.[Ca+2].
What is the InChIKey of calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate?
The InChIKey is WJAFWYSUARCPKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H4O7.Ca/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13;/h1,9H,(H,10,11)(H,12,13);/q;+2/p-2.
What are the key properties of calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate?
calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate has a molecular weight of 238.16 g/mol, XLogP of -2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 6-carboxy-5-oxido-4-oxopyran-2-carboxylate is sourced from PubChem (CID 54686185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).