ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate

C11H15F3O6 — CID 11558478

IUPACethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)([C@@H]1OC(C)(C)OCC1=O)C(F)(F)F
InChIInChI=1S/C11H15F3O6/c1-4-18-8(16)10(17,11(12,13)14)7-6(15)5-19-9(2,3)20-7/h7,17H,4-5H2,1-3H3/t7-,10-/m1/s1
InChIKeyFKYFRVCVOOAHFQ-GMSGAONNSA-N
MW300.23 g/mol
LogP0.56
Rot. Bonds3

About ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 11558478) has the molecular formula C11H15F3O6 and a molecular weight of 300.23 g/mol. Its IUPAC name is ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID11558478
Molecular FormulaC11H15F3O6
Molecular Weight300.23 g/mol
Exact Mass300.08
IUPAC Nameethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)([C@@H]1OC(C)(C)OCC1=O)C(F)(F)F
InChIInChI=1S/C11H15F3O6/c1-4-18-8(16)10(17,11(12,13)14)7-6(15)5-19-9(2,3)20-7/h7,17H,4-5H2,1-3H3/t7-,10-/m1/s1
InChIKeyFKYFRVCVOOAHFQ-GMSGAONNSA-N
XLogP0.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Related Compounds

(4R,5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 71507424
methyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 134857188
ethyl (2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxan-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 134857361
methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 11266200
methyl (2R)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 11335210
Diethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)pentanedioate
CID 101731887
ethyl 3-[(2R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-2,3-dihydroxy-2-methylpropanoate
CID 129121074
diethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-2-hydroxypropanedioate
CID 11623638

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 11558478) is ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@](O)([C@@H]1OC(C)(C)OCC1=O)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is FKYFRVCVOOAHFQ-GMSGAONNSA-N. The full InChI is InChI=1S/C11H15F3O6/c1-4-18-8(16)10(17,11(12,13)14)7-6(15)5-19-9(2,3)20-7/h7,17H,4-5H2,1-3H3/t7-,10-/m1/s1.
What are the key properties of ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 300.23 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 11558478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).