magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide

C16H22BrClMgO6 — CID 59847105

IUPACmagnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide
SMILESCOCC1OC([O-])(c2ccc(Cl)cc2)C(OC)C(OC)C1OC.[Br-].[Mg+2]
InChIInChI=1S/C16H22ClO6.BrH.Mg/c1-19-9-12-13(20-2)14(21-3)15(22-4)16(18,23-12)10-5-7-11(17)8-6-10;;/h5-8,12-15H,9H2,1-4H3;1H;/q-1;;+2/p-1
InChIKeyDKBVUPCUEVQRDT-UHFFFAOYSA-M
MW450.01 g/mol
LogP-2.43
Rot. Bonds6

About magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide

magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide (PubChem CID 59847105) has the molecular formula C16H22BrClMgO6 and a molecular weight of 450.01 g/mol. Its IUPAC name is magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide.

Molecular Properties

Compound Namemagnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide
PubChem CID59847105
Molecular FormulaC16H22BrClMgO6
Molecular Weight450.01 g/mol
Exact Mass448.01
IUPAC Namemagnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide
SMILESCOCC1OC([O-])(c2ccc(Cl)cc2)C(OC)C(OC)C1OC.[Br-].[Mg+2]
InChIInChI=1S/C16H22ClO6.BrH.Mg/c1-19-9-12-13(20-2)14(21-3)15(22-4)16(18,23-12)10-5-7-11(17)8-6-10;;/h5-8,12-15H,9H2,1-4H3;1H;/q-1;;+2/p-1
InChIKeyDKBVUPCUEVQRDT-UHFFFAOYSA-M
XLogP-2.43
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide?
The IUPAC name of magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide (CID 59847105) is magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide.
What is the SMILES notation for magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide?
The canonical SMILES for magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide is COCC1OC([O-])(c2ccc(Cl)cc2)C(OC)C(OC)C1OC.[Br-].[Mg+2].
What is the InChIKey of magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide?
The InChIKey is DKBVUPCUEVQRDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22ClO6.BrH.Mg/c1-19-9-12-13(20-2)14(21-3)15(22-4)16(18,23-12)10-5-7-11(17)8-6-10;;/h5-8,12-15H,9H2,1-4H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide?
magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide has a molecular weight of 450.01 g/mol, XLogP of -2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-(4-chlorophenyl)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-olate;bromide is sourced from PubChem (CID 59847105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).