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

C12H17F3O8 — CID 101034850

IUPAC(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate
SMILESCOCCOCO[C@@H](C(=O)OC1(C)COC(=O)C1O)C(F)(F)F
InChIInChI=1S/C12H17F3O8/c1-11(5-21-9(17)7(11)16)23-10(18)8(12(13,14)15)22-6-20-4-3-19-2/h7-8,16H,3-6H2,1-2H3/t7?,8-,11?/m0/s1
InChIKeyVZEBHCYRLDHPEJ-KAIZJQOQSA-N
MW346.25 g/mol
LogP-0.23
Rot. Bonds8

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

(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate (PubChem CID 101034850) has the molecular formula C12H17F3O8 and a molecular weight of 346.25 g/mol. Its IUPAC name is (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate.

Molecular Properties

Compound Name(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate
PubChem CID101034850
Molecular FormulaC12H17F3O8
Molecular Weight346.25 g/mol
Exact Mass346.09
IUPAC Name(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate
SMILESCOCCOCO[C@@H](C(=O)OC1(C)COC(=O)C1O)C(F)(F)F
InChIInChI=1S/C12H17F3O8/c1-11(5-21-9(17)7(11)16)23-10(18)8(12(13,14)15)22-6-20-4-3-19-2/h7-8,16H,3-6H2,1-2H3/t7?,8-,11?/m0/s1
InChIKeyVZEBHCYRLDHPEJ-KAIZJQOQSA-N
XLogP-0.23
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate
CID 163818896
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 101034851
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
CID 101034861
2-t-Butyl-5-(1-hydroxyethyl)-5-methyl-[1,3]dioxolan-4-one
CID 550949
(4R,5R)-2,2-dimethyl-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid
CID 122670450
(4R,5R)-2,2-dimethyl-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyl-1,3-dioxolane-4-carboxylic acid
CID 122670452
(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid
CID 122671357
2-[(4S,5S)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid
CID 122671360
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid
CID 122671733
2-[(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carbonyl]oxypropanoic acid
CID 122671735
[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (4R,5R)-5-(dihydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 137551799
2-(1,3-Dihydroxypropan-2-yloxymethoxy)acetic acid;3-methyloxolane-2,5-dione;propane-1,2,3-triol
CID 158889793

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate?
The IUPAC name of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate (CID 101034850) is (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate.
What is the SMILES notation for (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate?
The canonical SMILES for (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate is COCCOCO[C@@H](C(=O)OC1(C)COC(=O)C1O)C(F)(F)F.
What is the InChIKey of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate?
The InChIKey is VZEBHCYRLDHPEJ-KAIZJQOQSA-N. The full InChI is InChI=1S/C12H17F3O8/c1-11(5-21-9(17)7(11)16)23-10(18)8(12(13,14)15)22-6-20-4-3-19-2/h7-8,16H,3-6H2,1-2H3/t7?,8-,11?/m0/s1.
What are the key properties of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate?
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate has a molecular weight of 346.25 g/mol, XLogP of -0.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methoxyethoxymethoxy)propanoate is sourced from PubChem (CID 101034850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).