calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate

C4CaO9 — CID 134691335

IUPACcalcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate
SMILESO=C([O-])OC1(OC(=O)[O-])OC(=O)O1.[Ca+2]
InChIInChI=1S/C4H2O9.Ca/c5-1(6)10-4(11-2(7)8)12-3(9)13-4;/h(H,5,6)(H,7,8);/q;+2/p-2
InChIKeyKEDACJNTXYKNFY-UHFFFAOYSA-L
MW232.11 g/mol
LogP-2.90
Rot. Bonds2

About calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate

calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate (PubChem CID 134691335) has the molecular formula C4CaO9 and a molecular weight of 232.11 g/mol. Its IUPAC name is calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate.

Molecular Properties

Compound Namecalcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate
PubChem CID134691335
Molecular FormulaC4CaO9
Molecular Weight232.11 g/mol
Exact Mass231.92
IUPAC Namecalcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate
SMILESO=C([O-])OC1(OC(=O)[O-])OC(=O)O1.[Ca+2]
InChIInChI=1S/C4H2O9.Ca/c5-1(6)10-4(11-2(7)8)12-3(9)13-4;/h(H,5,6)(H,7,8);/q;+2/p-2
InChIKeyKEDACJNTXYKNFY-UHFFFAOYSA-L
XLogP-2.90
TPSA134.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 5-2.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate?
The IUPAC name of calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate (CID 134691335) is calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate.
What is the SMILES notation for calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate?
The canonical SMILES for calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate is O=C([O-])OC1(OC(=O)[O-])OC(=O)O1.[Ca+2].
What is the InChIKey of calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate?
The InChIKey is KEDACJNTXYKNFY-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H2O9.Ca/c5-1(6)10-4(11-2(7)8)12-3(9)13-4;/h(H,5,6)(H,7,8);/q;+2/p-2.
What are the key properties of calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate?
calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate has a molecular weight of 232.11 g/mol, XLogP of -2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (2-carboxylatooxy-4-oxo-1,3-dioxetan-2-yl) carbonate is sourced from PubChem (CID 134691335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).