2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate

C19H33F3O6S — CID 157192159

IUPAC2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCC[C@@H](C)C[C@H]1O[C@@H](CCOC(=O)C(C)(C)C)[C@H](COS(=O)(=O)C(F)(F)F)[C@H]1C
InChIInChI=1S/C19H33F3O6S/c1-7-12(2)10-16-13(3)14(11-27-29(24,25)19(20,21)22)15(28-16)8-9-26-17(23)18(4,5)6/h12-16H,7-11H2,1-6H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyJMXVKQAKCPOFNV-DGXTUMSLSA-N
MW446.53 g/mol
LogP4.29
Rot. Bonds9

About 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 157192159) has the molecular formula C19H33F3O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID157192159
Molecular FormulaC19H33F3O6S
Molecular Weight446.53 g/mol
Exact Mass446.19
IUPAC Name2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESCC[C@@H](C)C[C@H]1O[C@@H](CCOC(=O)C(C)(C)C)[C@H](COS(=O)(=O)C(F)(F)F)[C@H]1C
InChIInChI=1S/C19H33F3O6S/c1-7-12(2)10-16-13(3)14(11-27-29(24,25)19(20,21)22)15(28-16)8-9-26-17(23)18(4,5)6/h12-16H,7-11H2,1-6H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyJMXVKQAKCPOFNV-DGXTUMSLSA-N
XLogP4.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
[(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 10929065
2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 59466597
[2-(3-carboxyoxypropyl)-5-[(2R)-2-cyanopropyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]methyl trifluoromethanesulfonate
CID 88561180
[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164473
[(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate
CID 122545219
butyl 4-(trifluoromethylsulfonyloxymethyl)cyclohexane-1-carboxylate
CID 89114371
[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164468
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
methyl 3-[(2S,3R,5R,7aS)-5-[(2R)-2-isocyanopropyl]-3-(trifluoromethylsulfonyloxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]propaneperoxoate
CID 88555859

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 157192159) is 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate is CC[C@@H](C)C[C@H]1O[C@@H](CCOC(=O)C(C)(C)C)[C@H](COS(=O)(=O)C(F)(F)F)[C@H]1C.
What is the InChIKey of 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is JMXVKQAKCPOFNV-DGXTUMSLSA-N. The full InChI is InChI=1S/C19H33F3O6S/c1-7-12(2)10-16-13(3)14(11-27-29(24,25)19(20,21)22)15(28-16)8-9-26-17(23)18(4,5)6/h12-16H,7-11H2,1-6H3/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 446.53 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 157192159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).