2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid

C8H6F6O5 — CID 12070940

IUPAC2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H6F6O5/c1-5(2-3(15)16)4(17)18-6(19-5,7(9,10)11)8(12,13)14/h2H2,1H3,(H,15,16)/t5-/m0/s1
InChIKeyORGYBIMMTJGXQS-YFKPBYRVSA-N
MW296.12 g/mol
LogP1.61
Rot. Bonds2

About 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid

2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 12070940) has the molecular formula C8H6F6O5 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID12070940
Molecular FormulaC8H6F6O5
Molecular Weight296.12 g/mol
Exact Mass296.01
IUPAC Name2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H6F6O5/c1-5(2-3(15)16)4(17)18-6(19-5,7(9,10)11)8(12,13)14/h2H2,1H3,(H,15,16)/t5-/m0/s1
InChIKeyORGYBIMMTJGXQS-YFKPBYRVSA-N
XLogP1.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid with MolForge

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Related Compounds

t-Butyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705699
Methyl 2-[4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetate
CID 58067078
2-[(4S)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 10779234
2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 11254542
2-[5-Oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 15223780
Methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate
CID 46911032
(2R)-2-acetyloxy-2-[(4R)-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 46915129
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride
CID 101216707
2-[4-Methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 150314876
2-[4-Methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]aceticacid
CID 155973067
CID 22904647
CID 22904647
(4S,5S)-2,2,4,5-tetramethyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 45073516

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid (CID 12070940) is 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid is C[C@@]1(CC(=O)O)OC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is ORGYBIMMTJGXQS-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H6F6O5/c1-5(2-3(15)16)4(17)18-6(19-5,7(9,10)11)8(12,13)14/h2H2,1H3,(H,15,16)/t5-/m0/s1.
What are the key properties of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 296.12 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 12070940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).