potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate

C13H15KO4 — CID 23726371

IUPACpotassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate
SMILESCc1cc(C)c([C@H]2OC[C@@H](C(=O)[O-])O2)c(C)c1.[K+]
InChIInChI=1S/C13H16O4.K/c1-7-4-8(2)11(9(3)5-7)13-16-6-10(17-13)12(14)15;/h4-5,10,13H,6H2,1-3H3,(H,14,15);/q;+1/p-1/t10-,13-;/m0./s1
InChIKeySJDOLBLXFZQMSR-VVBGOIRUSA-M
MW274.36 g/mol
LogP-2.22
Rot. Bonds2

About potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate

potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 23726371) has the molecular formula C13H15KO4 and a molecular weight of 274.36 g/mol. Its IUPAC name is potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namepotassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate
PubChem CID23726371
Molecular FormulaC13H15KO4
Molecular Weight274.36 g/mol
Exact Mass274.06
IUPAC Namepotassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate
SMILESCc1cc(C)c([C@H]2OC[C@@H](C(=O)[O-])O2)c(C)c1.[K+]
InChIInChI=1S/C13H16O4.K/c1-7-4-8(2)11(9(3)5-7)13-16-6-10(17-13)12(14)15;/h4-5,10,13H,6H2,1-3H3,(H,14,15);/q;+1/p-1/t10-,13-;/m0./s1
InChIKeySJDOLBLXFZQMSR-VVBGOIRUSA-M
XLogP-2.22
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate (CID 23726371) is potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate is Cc1cc(C)c([C@H]2OC[C@@H](C(=O)[O-])O2)c(C)c1.[K+].
What is the InChIKey of potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is SJDOLBLXFZQMSR-VVBGOIRUSA-M. The full InChI is InChI=1S/C13H16O4.K/c1-7-4-8(2)11(9(3)5-7)13-16-6-10(17-13)12(14)15;/h4-5,10,13H,6H2,1-3H3,(H,14,15);/q;+1/p-1/t10-,13-;/m0./s1.
What are the key properties of potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate?
potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 274.36 g/mol, XLogP of -2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,4S)-2-(2,4,6-trimethylphenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 23726371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).