(4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane

C13H26O2 — CID 134831287

IUPAC(4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane
SMILESCC[C@H]1OC(C)(C)O[C@@H](CC(C)C)[C@@H]1C
InChIInChI=1S/C13H26O2/c1-7-11-10(4)12(8-9(2)3)15-13(5,6)14-11/h9-12H,7-8H2,1-6H3/t10-,11-,12+/m1/s1
InChIKeyVMTJQAGWMMTCGN-UTUOFQBUSA-N
MW214.35 g/mol
LogP3.60
Rot. Bonds3

About (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane

(4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane (PubChem CID 134831287) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane
PubChem CID134831287
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane
SMILESCC[C@H]1OC(C)(C)O[C@@H](CC(C)C)[C@@H]1C
InChIInChI=1S/C13H26O2/c1-7-11-10(4)12(8-9(2)3)15-13(5,6)14-11/h9-12H,7-8H2,1-6H3/t10-,11-,12+/m1/s1
InChIKeyVMTJQAGWMMTCGN-UTUOFQBUSA-N
XLogP3.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane?
The IUPAC name of (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane (CID 134831287) is (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane.
What is the SMILES notation for (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane?
The canonical SMILES for (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane is CC[C@H]1OC(C)(C)O[C@@H](CC(C)C)[C@@H]1C.
What is the InChIKey of (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane?
The InChIKey is VMTJQAGWMMTCGN-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H26O2/c1-7-11-10(4)12(8-9(2)3)15-13(5,6)14-11/h9-12H,7-8H2,1-6H3/t10-,11-,12+/m1/s1.
What are the key properties of (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane?
(4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane has a molecular weight of 214.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4-ethyl-2,2,5-trimethyl-6-(2-methylpropyl)-1,3-dioxane is sourced from PubChem (CID 134831287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).