(4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane

C13H26O2 — CID 51039276

IUPAC(4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane
SMILESCC(C)C[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C13H26O2/c1-9(2)7-10(3)12-11(4)8-14-13(5,6)15-12/h9-12H,7-8H2,1-6H3/t10-,11-,12+/m0/s1
InChIKeySBGDBYARHAHTJB-SDDRHHMPSA-N
MW214.35 g/mol
LogP3.46
Rot. Bonds3

About (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane

(4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane (PubChem CID 51039276) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane
PubChem CID51039276
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane
SMILESCC(C)C[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C13H26O2/c1-9(2)7-10(3)12-11(4)8-14-13(5,6)15-12/h9-12H,7-8H2,1-6H3/t10-,11-,12+/m0/s1
InChIKeySBGDBYARHAHTJB-SDDRHHMPSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Hexyl-2-methyl-1,3-dioxane
CID 31465
2-Heptan-3-yl-4,4,6-trimethyl-1,3-dioxane
CID 2924887
5-Hexyl-2-(1-methylethyl)-1,3-dioxane
CID 31466
(2S,4R,6R,8S)-2,4,8-Trimethyl-1,7-dioxaspiro-[5.5]undecane
CID 10442731
9-Methyl-1,5-dioxaspiro[5.5]undecane
CID 221895
5-Ethyl-2,4-dipropyl-1,3-dioxane
CID 221917
(2R,4R)-2,4,7-trimethyl-1,5-dioxaspiro[5.5]undecane
CID 13549633
(2R,4R,11S)-2,4,11-trimethyl-1,5-dioxaspiro[5.5]undecane
CID 13549634
(3S,6R)-2-ethyl-6-methoxy-3,4,5-trimethyloxane
CID 60011074
2,2-Difluoro-5-(5-pentyloxan-2-yl)-1,3-dioxane
CID 59876010
2-(Fluoromethyl)-5-(5-methyloxan-2-yl)-1,3-dioxane
CID 68248260
1-Ethoxy-1-fluoro-3-methyl-1-propan-2-yloxyheptane
CID 87974806

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane?
The IUPAC name of (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane (CID 51039276) is (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane.
What is the SMILES notation for (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane?
The canonical SMILES for (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane is CC(C)C[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane?
The InChIKey is SBGDBYARHAHTJB-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H26O2/c1-9(2)7-10(3)12-11(4)8-14-13(5,6)15-12/h9-12H,7-8H2,1-6H3/t10-,11-,12+/m0/s1.
What are the key properties of (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane?
(4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane has a molecular weight of 214.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,2,5-trimethyl-4-[(2S)-4-methylpentan-2-yl]-1,3-dioxane is sourced from PubChem (CID 51039276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).