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

C51H89BrMgO9 — CID 158106218

IUPACmagnesium;(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
SMILESC.C.C.C=C(C)[C@@]1(CCC2OCCCO2)CC[C@@H](C)C(=O)C1.C=C(C)[C@@]1(CCC2OCCCO2)CC[C@@H](C)C(=O)C1.C=[C-]C.C[C@@H]1CCC(CCC2OCCCO2)=CC1=O.[Br-].[Mg+2]
InChIInChI=1S/2C16H26O3.C13H20O3.C3H5.3CH4.BrH.Mg/c2*1-12(2)16(7-5-13(3)14(17)11-16)8-6-15-18-9-4-10-19-15;1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13;1-3-2;;;;;/h2*13,15H,1,4-11H2,2-3H3;9-10,13H,2-8H2,1H3;1H2,2H3;3*1H4;1H;/q;;;-1;;;;;+2/p-1/t2*13-,16-;10-;;;;;;/m111....../s1
InChIKeyIAAUUEZFISYJCD-PITPZWFBSA-M
MW950.47 g/mol
LogP8.94
Rot. Bonds11

About 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

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 (PubChem CID 158106218) has the molecular formula C51H89BrMgO9 and a molecular weight of 950.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemagnesium;(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
PubChem CID158106218
Molecular FormulaC51H89BrMgO9
Molecular Weight950.47 g/mol
Exact Mass948.55
IUPAC Namemagnesium;(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
SMILESC.C.C.C=C(C)[C@@]1(CCC2OCCCO2)CC[C@@H](C)C(=O)C1.C=C(C)[C@@]1(CCC2OCCCO2)CC[C@@H](C)C(=O)C1.C=[C-]C.C[C@@H]1CCC(CCC2OCCCO2)=CC1=O.[Br-].[Mg+2]
InChIInChI=1S/2C16H26O3.C13H20O3.C3H5.3CH4.BrH.Mg/c2*1-12(2)16(7-5-13(3)14(17)11-16)8-6-15-18-9-4-10-19-15;1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13;1-3-2;;;;;/h2*13,15H,1,4-11H2,2-3H3;9-10,13H,2-8H2,1H3;1H2,2H3;3*1H4;1H;/q;;;-1;;;;;+2/p-1/t2*13-,16-;10-;;;;;;/m111....../s1
InChIKeyIAAUUEZFISYJCD-PITPZWFBSA-M
XLogP8.94
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.47
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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

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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C=C(C)[C@@]1(CCC2OCCCO2)CC[C@@H](C)C(=O)C1.C=C(C)[C@@]1(CCC2OCCCO2)CC[C@@H](C)C(=O)C1.C=[C-]C.C[C@@H]1CCC(CCC2OCCCO2)=CC1=O.[Br-].[Mg+2].
What is the InChIKey of 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?
The InChIKey is IAAUUEZFISYJCD-PITPZWFBSA-M. The full InChI is InChI=1S/2C16H26O3.C13H20O3.C3H5.3CH4.BrH.Mg/c2*1-12(2)16(7-5-13(3)14(17)11-16)8-6-15-18-9-4-10-19-15;1-10-3-4-11(9-12(10)14)5-6-13-15-7-2-8-16-13;1-3-2;;;;;/h2*13,15H,1,4-11H2,2-3H3;9-10,13H,2-8H2,1H3;1H2,2H3;3*1H4;1H;/q;;;-1;;;;;+2/p-1/t2*13-,16-;10-;;;;;;/m111....../s1.
What are the key properties of 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?
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 has a molecular weight of 950.47 g/mol, XLogP of 8.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 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;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 is sourced from PubChem (CID 158106218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).