tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate

C15H28O7S — CID 174792498

IUPACtert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(CCOS(C)(=O)=O)OC(C)(C)O1
InChIInChI=1S/C15H28O7S/c1-14(2,3)22-13(16)10-12-9-11(20-15(4,5)21-12)7-8-19-23(6,17)18/h11-12H,7-10H2,1-6H3
InChIKeyLGNAGYVGJPSAFW-UHFFFAOYSA-N
MW352.45 g/mol
LogP1.99
Rot. Bonds6

About tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate

tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 174792498) has the molecular formula C15H28O7S and a molecular weight of 352.45 g/mol. Its IUPAC name is tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate
PubChem CID174792498
Molecular FormulaC15H28O7S
Molecular Weight352.45 g/mol
Exact Mass352.16
IUPAC Nametert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(CCOS(C)(=O)=O)OC(C)(C)O1
InChIInChI=1S/C15H28O7S/c1-14(2,3)22-13(16)10-12-9-11(20-15(4,5)21-12)7-8-19-23(6,17)18/h11-12H,7-10H2,1-6H3
InChIKeyLGNAGYVGJPSAFW-UHFFFAOYSA-N
XLogP1.99
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
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 tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate (CID 174792498) is tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)CC1CC(CCOS(C)(=O)=O)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is LGNAGYVGJPSAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O7S/c1-14(2,3)22-13(16)10-12-9-11(20-15(4,5)21-12)7-8-19-23(6,17)18/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 352.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,2-dimethyl-6-(2-methylsulfonyloxyethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 174792498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).