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

C10H13F3O7 — CID 101034861

IUPAC(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
SMILESCOCO[C@@H](C(=O)OC1(C)COC(=O)C1O)C(F)(F)F
InChIInChI=1S/C10H13F3O7/c1-9(3-18-7(15)5(9)14)20-8(16)6(10(11,12)13)19-4-17-2/h5-6,14H,3-4H2,1-2H3/t5?,6-,9?/m0/s1
InChIKeyZELPCOXNHHEBFG-KJXBMWQCSA-N
MW302.20 g/mol
LogP-0.24
Rot. Bonds5

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

(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate (PubChem CID 101034861) has the molecular formula C10H13F3O7 and a molecular weight of 302.20 g/mol. Its IUPAC name is (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate.

Molecular Properties

Compound Name(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
PubChem CID101034861
Molecular FormulaC10H13F3O7
Molecular Weight302.20 g/mol
Exact Mass302.06
IUPAC Name(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate
SMILESCOCO[C@@H](C(=O)OC1(C)COC(=O)C1O)C(F)(F)F
InChIInChI=1S/C10H13F3O7/c1-9(3-18-7(15)5(9)14)20-8(16)6(10(11,12)13)19-4-17-2/h5-6,14H,3-4H2,1-2H3/t5?,6-,9?/m0/s1
InChIKeyZELPCOXNHHEBFG-KJXBMWQCSA-N
XLogP-0.24
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,5-Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 14530204
Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 67255291
(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
(4-Hydroxy-2-oxooxolan-3-yl) 2,2-difluoropropanoate
CID 59602457
Methyl 4-methyl-5-(trifluoromethyl)-1,3-dioxolane-4-carboxylate
CID 134599824
Ethyl 3-(4,4-dimethyl-1,3-dioxolan-2-yl)-2,2-difluoro-3-hydroxypropanoate
CID 163818896
4,4,4-Trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid
CID 164747153
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)propanoate
CID 101034850
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 101034851
2-[4-Methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 150314876
2-t-Butyl-5-(1-hydroxyethyl)-5-methyl-[1,3]dioxolan-4-one
CID 550949
(4S,5S)-2-ethoxy-4-methyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 57070047

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
The IUPAC name of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate (CID 101034861) is (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate.
What is the SMILES notation for (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
The canonical SMILES for (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate is COCO[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-(methoxymethoxy)propanoate?
The InChIKey is ZELPCOXNHHEBFG-KJXBMWQCSA-N. The full InChI is InChI=1S/C10H13F3O7/c1-9(3-18-7(15)5(9)14)20-8(16)6(10(11,12)13)19-4-17-2/h5-6,14H,3-4H2,1-2H3/t5?,6-,9?/m0/s1.
What are the key properties of (4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate?
(4-hydroxy-3-methyl-5-oxooxolan-3-yl) (2S)-3,3,3-trifluoro-2-(methoxymethoxy)propanoate has a molecular weight of 302.20 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(methoxymethoxy)propanoate is sourced from PubChem (CID 101034861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).