methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate

C10H15F3O6 — CID 11266200

IUPACmethyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@@](O)([C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C10H15F3O6/c1-8(2)18-4-5(19-8)6(14)9(16,7(15)17-3)10(11,12)13/h5-6,14,16H,4H2,1-3H3/t5-,6-,9+/m1/s1
InChIKeyURYILCWAYODMFB-KCRUCZTKSA-N
MW288.22 g/mol
LogP-0.03
Rot. Bonds3

About methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 11266200) has the molecular formula C10H15F3O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID11266200
Molecular FormulaC10H15F3O6
Molecular Weight288.22 g/mol
Exact Mass288.08
IUPAC Namemethyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@@](O)([C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C10H15F3O6/c1-8(2)18-4-5(19-8)6(14)9(16,7(15)17-3)10(11,12)13/h5-6,14,16H,4H2,1-3H3/t5-,6-,9+/m1/s1
InChIKeyURYILCWAYODMFB-KCRUCZTKSA-N
XLogP-0.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Related Compounds

2-C-Methyl-D-ribono-1,4-lactone
CID 11805069
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477297
(R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 11658900
Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477300
(2R,3R)-ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoate
CID 42625044
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
(3r,5s)-Methyl 3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-carboxylate
CID 13988480
(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
(3aR,6R,6aR)-6-(Hydroxymethyl)-2,2,3a-trimethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one
CID 11019928
2-c-Methyl-d-lyxono-1,4-lactone
CID 16047904

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 11266200) is methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)[C@@](O)([C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is URYILCWAYODMFB-KCRUCZTKSA-N. The full InChI is InChI=1S/C10H15F3O6/c1-8(2)18-4-5(19-8)6(14)9(16,7(15)17-3)10(11,12)13/h5-6,14,16H,4H2,1-3H3/t5-,6-,9+/m1/s1.
What are the key properties of methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 288.22 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 11266200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).