lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane

C13H17LiO2 — CID 135082594

IUPAClithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane
SMILESC[C@@H]1CC(C)(C)O[C@H](c2[c-]cccc2)O1.[Li+]
InChIInChI=1S/C13H17O2.Li/c1-10-9-13(2,3)15-12(14-10)11-7-5-4-6-8-11;/h4-7,10,12H,9H2,1-3H3;/q-1;+1/t10-,12-;/m1./s1
InChIKeyTXADRZQZLREXHK-MHDYBILJSA-N
MW212.22 g/mol
LogP0.09
Rot. Bonds1

About lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane

lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane (PubChem CID 135082594) has the molecular formula C13H17LiO2 and a molecular weight of 212.22 g/mol. Its IUPAC name is lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Namelithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane
PubChem CID135082594
Molecular FormulaC13H17LiO2
Molecular Weight212.22 g/mol
Exact Mass212.14
IUPAC Namelithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane
SMILESC[C@@H]1CC(C)(C)O[C@H](c2[c-]cccc2)O1.[Li+]
InChIInChI=1S/C13H17O2.Li/c1-10-9-13(2,3)15-12(14-10)11-7-5-4-6-8-11;/h4-7,10,12H,9H2,1-3H3;/q-1;+1/t10-,12-;/m1./s1
InChIKeyTXADRZQZLREXHK-MHDYBILJSA-N
XLogP0.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane?
The IUPAC name of lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane (CID 135082594) is lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane.
What is the SMILES notation for lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane?
The canonical SMILES for lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane is C[C@@H]1CC(C)(C)O[C@H](c2[c-]cccc2)O1.[Li+].
What is the InChIKey of lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane?
The InChIKey is TXADRZQZLREXHK-MHDYBILJSA-N. The full InChI is InChI=1S/C13H17O2.Li/c1-10-9-13(2,3)15-12(14-10)11-7-5-4-6-8-11;/h4-7,10,12H,9H2,1-3H3;/q-1;+1/t10-,12-;/m1./s1.
What are the key properties of lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane?
lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane has a molecular weight of 212.22 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2R,6R)-4,4,6-trimethyl-2-phenyl-1,3-dioxane is sourced from PubChem (CID 135082594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).