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

C14H23F3O7S — CID 21357616

IUPACtert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(COS(=O)(=O)C(F)(F)F)OC(C)(C)O1
InChIInChI=1S/C14H23F3O7S/c1-12(2,3)24-11(18)7-9-6-10(23-13(4,5)22-9)8-21-25(19,20)14(15,16)17/h9-10H,6-8H2,1-5H3
InChIKeyQDSPVWHCPJGSRB-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.49
Rot. Bonds5

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

tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 21357616) has the molecular formula C14H23F3O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
PubChem CID21357616
Molecular FormulaC14H23F3O7S
Molecular Weight392.39 g/mol
Exact Mass392.11
IUPAC Nametert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(COS(=O)(=O)C(F)(F)F)OC(C)(C)O1
InChIInChI=1S/C14H23F3O7S/c1-12(2,3)24-11(18)7-9-6-10(23-13(4,5)22-9)8-21-25(19,20)14(15,16)17/h9-10H,6-8H2,1-5H3
InChIKeyQDSPVWHCPJGSRB-UHFFFAOYSA-N
XLogP2.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 11186791
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 162099397
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158405123
tert-butyl 2-[6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 22946904
tert-butyl 2-[(4R)-6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59346953
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 91469068
tert-butyl 2-[(4R,6R)-6-[2-[iodo(phosphanyl)amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 143797406
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 157243709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate (CID 21357616) is tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)CC1CC(COS(=O)(=O)C(F)(F)F)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is QDSPVWHCPJGSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O7S/c1-12(2,3)24-11(18)7-9-6-10(23-13(4,5)22-9)8-21-25(19,20)14(15,16)17/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 392.39 g/mol, XLogP of 2.49, 5 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-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 21357616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).