magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide

C26H41BrMgO6 — CID 158459954

IUPACmagnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide
SMILESC[C@@H]1CCC(CCC2OCCCO2)=CC1=O.C[C@@H]1CCC=CC1=O.[Br-].[CH2-]CC1OCCCO1.[Mg+2]
InChIInChI=1S/C13H20O3.C7H10O.C6H11O2.BrH.Mg/c1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13;1-6-4-2-3-5-7(6)8;1-2-6-7-4-3-5-8-6;;/h9-10,13H,2-8H2,1H3;3,5-6H,2,4H2,1H3;6H,1-5H2;1H;/q;;-1;;+2/p-1/t10-;6-;;;/m11.../s1
InChIKeyOXODISNPSGCGII-FJIYDVDMSA-M
MW553.82 g/mol
LogP1.59
Rot. Bonds4

About magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide

magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide (PubChem CID 158459954) has the molecular formula C26H41BrMgO6 and a molecular weight of 553.82 g/mol. Its IUPAC name is magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide.

Molecular Properties

Compound Namemagnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide
PubChem CID158459954
Molecular FormulaC26H41BrMgO6
Molecular Weight553.82 g/mol
Exact Mass552.19
IUPAC Namemagnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide
SMILESC[C@@H]1CCC(CCC2OCCCO2)=CC1=O.C[C@@H]1CCC=CC1=O.[Br-].[CH2-]CC1OCCCO1.[Mg+2]
InChIInChI=1S/C13H20O3.C7H10O.C6H11O2.BrH.Mg/c1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13;1-6-4-2-3-5-7(6)8;1-2-6-7-4-3-5-8-6;;/h9-10,13H,2-8H2,1H3;3,5-6H,2,4H2,1H3;6H,1-5H2;1H;/q;;-1;;+2/p-1/t10-;6-;;;/m11.../s1
InChIKeyOXODISNPSGCGII-FJIYDVDMSA-M
XLogP1.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.82
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide with MolForge

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Launch Full Analysis

Related Compounds

(5S)-3-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 24776730
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one
CID 138532024
(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one
CID 138532029
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;ethane
CID 142558036
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;6-methylcyclohex-2-en-1-one
CID 157711925
magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;methane;prop-1-ene;bis(trans-(2R,5R)-5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one);bromide
CID 158106218
3-[2-(1,3-Dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;5-[2-(1,3-dioxan-2-yl)ethyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 159702131
5-[3-(1,3-Dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-one
CID 10421715
3-But-3-enyl-5-[2-(1,3-dioxan-2-yl)ethyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 11023181

Frequently Asked Questions

What is the IUPAC name of magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide?
The IUPAC name of magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide (CID 158459954) is magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide.
What is the SMILES notation for magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide?
The canonical SMILES for magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide is C[C@@H]1CCC(CCC2OCCCO2)=CC1=O.C[C@@H]1CCC=CC1=O.[Br-].[CH2-]CC1OCCCO1.[Mg+2].
What is the InChIKey of magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide?
The InChIKey is OXODISNPSGCGII-FJIYDVDMSA-M. The full InChI is InChI=1S/C13H20O3.C7H10O.C6H11O2.BrH.Mg/c1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13;1-6-4-2-3-5-7(6)8;1-2-6-7-4-3-5-8-6;;/h9-10,13H,2-8H2,1H3;3,5-6H,2,4H2,1H3;6H,1-5H2;1H;/q;;-1;;+2/p-1/t10-;6-;;;/m11.../s1.
What are the key properties of magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide?
magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide has a molecular weight of 553.82 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(6R)-3-[2-(1,3-dioxan-2-yl)ethyl]-6-methylcyclohex-2-en-1-one;2-ethyl-1,3-dioxane;(6R)-6-methylcyclohex-2-en-1-one;bromide is sourced from PubChem (CID 158459954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).