magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride

C54H74BrClMgO16S3 — CID 167612683

About magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride

magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride (PubChem CID 167612683) has the molecular formula C54H74BrClMgO16S3 and a molecular weight of 1215.03 g/mol. Its IUPAC name is magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride.

Molecular Properties

• Compound Name: magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride
• PubChem CID: 167612683
• Molecular Formula: C54H74BrClMgO16S3
• Molecular Weight: 1215.03 g/mol
• Exact Mass: 1212.29
• IUPAC Name: magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride
• SMILES: C.C#CC1(O)CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.Cc1ccc(S(=O)(=O)OC2CCC(=O)CC2)cc1.Cc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.Cl.OC1CCC2(CC1)OCCO2.[Br-].[C-]#C.[Mg+2]
• InChI: InChI=1S/C15H20O5S.C15H18O4S.C13H16O4S.C8H14O3.C2H.CH4.BrH.ClH.Mg/c1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;1-3-15(16)10-8-13(9-11-15)19-20(17,18)14-6-4-12(2)5-7-14;1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12;9-7-1-3-8(4-2-7)10-5-6-11-8;1-2;;;;/h2-5,13H,6-11H2,1H3;1,4-7,13,16H,8-11H2,2H3;2-3,8-9,12H,4-7H2,1H3;7,9H,1-6H2;1H;1H4;2*1H;/q;;;;-1;;;;+2/p-1
• InChIKey: NJNFJZOKLUJERK-UHFFFAOYSA-M
• XLogP: 5.16
• TPSA: 224.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.03
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride?

The IUPAC name of magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride (CID 167612683) is magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride.

What is the SMILES notation for magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride?

The canonical SMILES for magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride is C.C#CC1(O)CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.Cc1ccc(S(=O)(=O)OC2CCC(=O)CC2)cc1.Cc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.Cl.OC1CCC2(CC1)OCCO2.[Br-].[C-]#C.[Mg+2].

What is the InChIKey of magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride?

The InChIKey is NJNFJZOKLUJERK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O5S.C15H18O4S.C13H16O4S.C8H14O3.C2H.CH4.BrH.ClH.Mg/c1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;1-3-15(16)10-8-13(9-11-15)19-20(17,18)14-6-4-12(2)5-7-14;1-10-2-8-13(9-3-10)18(15,16)17-12-6-4-11(14)5-7-12;9-7-1-3-8(4-2-7)10-5-6-11-8;1-2;;;;/h2-5,13H,6-11H2,1H3;1,4-7,13,16H,8-11H2,2H3;2-3,8-9,12H,4-7H2,1H3;7,9H,1-6H2;1H;1H4;2*1H;/q;;;;-1;;;;+2/p-1.

What are the key properties of magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride?

magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride has a molecular weight of 1215.03 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride is sourced from PubChem (CID 167612683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).