methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C10H13F3O6 — CID 134857188

IUPACmethyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(C1OC(C)(C)OCC1=O)C(F)(F)F
InChIInChI=1S/C10H13F3O6/c1-8(2)18-4-5(14)6(19-8)9(16,7(15)17-3)10(11,12)13/h6,16H,4H2,1-3H3/t6?,9-/m1/s1
InChIKeyUBSYQRBYPVBMFY-IOJJLOCKSA-N
MW286.20 g/mol
LogP0.17
Rot. Bonds2

About methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 134857188) has the molecular formula C10H13F3O6 and a molecular weight of 286.20 g/mol. Its IUPAC name is methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID134857188
Molecular FormulaC10H13F3O6
Molecular Weight286.20 g/mol
Exact Mass286.07
IUPAC Namemethyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@](O)(C1OC(C)(C)OCC1=O)C(F)(F)F
InChIInChI=1S/C10H13F3O6/c1-8(2)18-4-5(14)6(19-8)9(16,7(15)17-3)10(11,12)13/h6,16H,4H2,1-3H3/t6?,9-/m1/s1
InChIKeyUBSYQRBYPVBMFY-IOJJLOCKSA-N
XLogP0.17
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 134857188) is methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)[C@](O)(C1OC(C)(C)OCC1=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is UBSYQRBYPVBMFY-IOJJLOCKSA-N. The full InChI is InChI=1S/C10H13F3O6/c1-8(2)18-4-5(14)6(19-8)9(16,7(15)17-3)10(11,12)13/h6,16H,4H2,1-3H3/t6?,9-/m1/s1.
What are the key properties of methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 286.20 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 134857188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).