(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate

C8H9F3O6 — CID 101034851

IUPAC(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCC1(OC(=O)[C@H](O)C(F)(F)F)COC(=O)C1O
InChIInChI=1S/C8H9F3O6/c1-7(2-16-5(14)3(7)12)17-6(15)4(13)8(9,10)11/h3-4,12-13H,2H2,1H3/t3?,4-,7?/m0/s1
InChIKeyULOMIVASHDXQHF-BJPUCQMRSA-N
MW258.15 g/mol
LogP-0.87
Rot. Bonds2

About (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate

(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 101034851) has the molecular formula C8H9F3O6 and a molecular weight of 258.15 g/mol. Its IUPAC name is (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Name(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID101034851
Molecular FormulaC8H9F3O6
Molecular Weight258.15 g/mol
Exact Mass258.04
IUPAC Name(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCC1(OC(=O)[C@H](O)C(F)(F)F)COC(=O)C1O
InChIInChI=1S/C8H9F3O6/c1-7(2-16-5(14)3(7)12)17-6(15)4(13)8(9,10)11/h3-4,12-13H,2H2,1H3/t3?,4-,7?/m0/s1
InChIKeyULOMIVASHDXQHF-BJPUCQMRSA-N
XLogP-0.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-Dihydroxy-3-methyloxolan-2-one
CID 11469098
(3R,4R)-3,4-Dihydroxy-3-methyloxolan-2-one
CID 11126294
D-Apionolactone
CID 124080856
(3S,4R)-3,4-dihydroxy-3-methyloxolan-2-one
CID 11116103
3-(Propan-2-yloxy)oxolane-3-carboxylic acid
CID 115014247
ethyl (2S,3S)-4,4,4-trifluoro-2,3-dihydroxybutanoate
CID 132966638
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
CID 134879317
ethyl (2R,3R)-4,4,4-trifluoro-2,3-dihydroxybutanoate
CID 135080560
2(3H)-Furanone, dihydro-3,4-dihydroxy-3-methyl-, (3S,4S)-
CID 10997077
(3R,4R)-3-(deuteriomethyl)-3,4-dihydroxyoxolan-2-one
CID 129775729
(4-Hydroxy-2,5-dioxooxolan-3-yl) 2,2-difluoropropanoate
CID 58185941
(4-Hydroxy-2-oxooxolan-3-yl) 2,2-difluoroacetate
CID 58225759

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate (CID 101034851) is (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate is CC1(OC(=O)[C@H](O)C(F)(F)F)COC(=O)C1O.
What is the InChIKey of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is ULOMIVASHDXQHF-BJPUCQMRSA-N. The full InChI is InChI=1S/C8H9F3O6/c1-7(2-16-5(14)3(7)12)17-6(15)4(13)8(9,10)11/h3-4,12-13H,2H2,1H3/t3?,4-,7?/m0/s1.
What are the key properties of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate?
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 258.15 g/mol, XLogP of -0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 101034851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).