[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate

C13H25NO7S — CID 86661783

IUPAC[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)NC1(COS(C)(=O)=O)COC(C)(C)OC1
InChIInChI=1S/C13H25NO7S/c1-11(2,3)21-10(15)14-13(9-20-22(6,16)17)7-18-12(4,5)19-8-13/h7-9H2,1-6H3,(H,14,15)
InChIKeyJMHQJYBHVJJBDW-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.01
Rot. Bonds4

About [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate

[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate (PubChem CID 86661783) has the molecular formula C13H25NO7S and a molecular weight of 339.41 g/mol. Its IUPAC name is [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate
PubChem CID86661783
Molecular FormulaC13H25NO7S
Molecular Weight339.41 g/mol
Exact Mass339.14
IUPAC Name[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)NC1(COS(C)(=O)=O)COC(C)(C)OC1
InChIInChI=1S/C13H25NO7S/c1-11(2,3)21-10(15)14-13(9-20-22(6,16)17)7-18-12(4,5)19-8-13/h7-9H2,1-6H3,(H,14,15)
InChIKeyJMHQJYBHVJJBDW-UHFFFAOYSA-N
XLogP1.01
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate?
The IUPAC name of [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate (CID 86661783) is [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate.
What is the SMILES notation for [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate?
The canonical SMILES for [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate is CC(C)(C)OC(=O)NC1(COS(C)(=O)=O)COC(C)(C)OC1.
What is the InChIKey of [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate?
The InChIKey is JMHQJYBHVJJBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO7S/c1-11(2,3)21-10(15)14-13(9-20-22(6,16)17)7-18-12(4,5)19-8-13/h7-9H2,1-6H3,(H,14,15).
What are the key properties of [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate?
[2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate has a molecular weight of 339.41 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-5-yl]methyl methanesulfonate is sourced from PubChem (CID 86661783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).