calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate

C13H16CaK2O16 — CID 58731860

IUPACcalcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate
SMILESO=C([O-])CC(O)(COOCOC(=O)C(O)(CC(=O)[O-])C(O)C(=O)[O-])C(O)CO[O-].[Ca+2].[K+].[K+]
InChIInChI=1S/C13H20O16.Ca.2K/c14-6(3-27-25)12(23,1-7(15)16)4-28-29-5-26-11(22)13(24,2-8(17)18)9(19)10(20)21;;;/h6,9,14,19,23-25H,1-5H2,(H,15,16)(H,17,18)(H,20,21);;;/q;+2;2*+1/p-4
InChIKeyNXAIUJMIOOABSB-UHFFFAOYSA-J
MW546.53 g/mol
LogP-15.43
Rot. Bonds15

About calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate

calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate (PubChem CID 58731860) has the molecular formula C13H16CaK2O16 and a molecular weight of 546.53 g/mol. Its IUPAC name is calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate.

Molecular Properties

Compound Namecalcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate
PubChem CID58731860
Molecular FormulaC13H16CaK2O16
Molecular Weight546.53 g/mol
Exact Mass545.93
IUPAC Namecalcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate
SMILESO=C([O-])CC(O)(COOCOC(=O)C(O)(CC(=O)[O-])C(O)C(=O)[O-])C(O)CO[O-].[Ca+2].[K+].[K+]
InChIInChI=1S/C13H20O16.Ca.2K/c14-6(3-27-25)12(23,1-7(15)16)4-28-29-5-26-11(22)13(24,2-8(17)18)9(19)10(20)21;;;/h6,9,14,19,23-25H,1-5H2,(H,15,16)(H,17,18)(H,20,21);;;/q;+2;2*+1/p-4
InChIKeyNXAIUJMIOOABSB-UHFFFAOYSA-J
XLogP-15.43
TPSA278.36 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 5-15.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate?
The IUPAC name of calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate (CID 58731860) is calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate.
What is the SMILES notation for calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate?
The canonical SMILES for calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate is O=C([O-])CC(O)(COOCOC(=O)C(O)(CC(=O)[O-])C(O)C(=O)[O-])C(O)CO[O-].[Ca+2].[K+].[K+].
What is the InChIKey of calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate?
The InChIKey is NXAIUJMIOOABSB-UHFFFAOYSA-J. The full InChI is InChI=1S/C13H20O16.Ca.2K/c14-6(3-27-25)12(23,1-7(15)16)4-28-29-5-26-11(22)13(24,2-8(17)18)9(19)10(20)21;;;/h6,9,14,19,23-25H,1-5H2,(H,15,16)(H,17,18)(H,20,21);;;/q;+2;2*+1/p-4.
What are the key properties of calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate?
calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate has a molecular weight of 546.53 g/mol, XLogP of -15.43, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;dipotassium;3-[[2-(carboxylatomethyl)-2,3-dihydroxy-4-oxidooxybutyl]peroxymethoxycarbonyl]-2,3-dihydroxypentanedioate is sourced from PubChem (CID 58731860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).