methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate

C11H17F3O6S — CID 70246562

IUPACmethyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1CC(CS(=O)(=O)C(F)(F)F)OC(C)(C)O1
InChIInChI=1S/C11H17F3O6S/c1-10(2)19-7(5-9(15)18-3)4-8(20-10)6-21(16,17)11(12,13)14/h7-8H,4-6H2,1-3H3/t7-,8?/m1/s1
InChIKeyKGTQWUNFDJOQLT-GVHYBUMESA-N
MW334.31 g/mol
LogP1.39
Rot. Bonds4

About methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate

methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 70246562) has the molecular formula C11H17F3O6S and a molecular weight of 334.31 g/mol. Its IUPAC name is methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
PubChem CID70246562
Molecular FormulaC11H17F3O6S
Molecular Weight334.31 g/mol
Exact Mass334.07
IUPAC Namemethyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1CC(CS(=O)(=O)C(F)(F)F)OC(C)(C)O1
InChIInChI=1S/C11H17F3O6S/c1-10(2)19-7(5-9(15)18-3)4-8(20-10)6-21(16,17)11(12,13)14/h7-8H,4-6H2,1-3H3/t7-,8?/m1/s1
InChIKeyKGTQWUNFDJOQLT-GVHYBUMESA-N
XLogP1.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate (CID 70246562) is methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1CC(CS(=O)(=O)C(F)(F)F)OC(C)(C)O1.
What is the InChIKey of methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is KGTQWUNFDJOQLT-GVHYBUMESA-N. The full InChI is InChI=1S/C11H17F3O6S/c1-10(2)19-7(5-9(15)18-3)4-8(20-10)6-21(16,17)11(12,13)14/h7-8H,4-6H2,1-3H3/t7-,8?/m1/s1.
What are the key properties of methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 334.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 70246562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).