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

C13H25NO6S — CID 87213628

IUPAC[5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate
SMILESCC1(C)OCC(COS(C)(=O)=O)(NC(=O)C(C)(C)C)CO1
InChIInChI=1S/C13H25NO6S/c1-11(2,3)10(15)14-13(9-20-21(6,16)17)7-18-12(4,5)19-8-13/h7-9H2,1-6H3,(H,14,15)
InChIKeyAYIXIFBDBWFESS-UHFFFAOYSA-N
MW323.41 g/mol
LogP0.65
Rot. Bonds4

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

[5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate (PubChem CID 87213628) has the molecular formula C13H25NO6S and a molecular weight of 323.41 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate
PubChem CID87213628
Molecular FormulaC13H25NO6S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Name[5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate
SMILESCC1(C)OCC(COS(C)(=O)=O)(NC(=O)C(C)(C)C)CO1
InChIInChI=1S/C13H25NO6S/c1-11(2,3)10(15)14-13(9-20-21(6,16)17)7-18-12(4,5)19-8-13/h7-9H2,1-6H3,(H,14,15)
InChIKeyAYIXIFBDBWFESS-UHFFFAOYSA-N
XLogP0.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate?
The IUPAC name of [5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate (CID 87213628) is [5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate.
What is the SMILES notation for [5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate?
The canonical SMILES for [5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate is CC1(C)OCC(COS(C)(=O)=O)(NC(=O)C(C)(C)C)CO1.
What is the InChIKey of [5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate?
The InChIKey is AYIXIFBDBWFESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6S/c1-11(2,3)10(15)14-13(9-20-21(6,16)17)7-18-12(4,5)19-8-13/h7-9H2,1-6H3,(H,14,15).
What are the key properties of [5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate?
[5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate has a molecular weight of 323.41 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoylamino)-2,2-dimethyl-1,3-dioxan-5-yl]methyl methanesulfonate is sourced from PubChem (CID 87213628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).