methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate

C22H23F3O4 — CID 139192800

IUPACmethyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CCc2ccccc2)O[C@@](c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C22H23F3O4/c1-27-20(26)15-19-14-18(13-12-16-8-4-2-5-9-16)28-21(29-19,22(23,24)25)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/t18-,19-,21-/m1/s1
InChIKeyDANGIMYGTXYNAG-SFHLNBCPSA-N
MW408.42 g/mol
LogP4.77
Rot. Bonds6

About methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate

methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 139192800) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate
PubChem CID139192800
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Namemethyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CCc2ccccc2)O[C@@](c2ccccc2)(C(F)(F)F)O1
InChIInChI=1S/C22H23F3O4/c1-27-20(26)15-19-14-18(13-12-16-8-4-2-5-9-16)28-21(29-19,22(23,24)25)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/t18-,19-,21-/m1/s1
InChIKeyDANGIMYGTXYNAG-SFHLNBCPSA-N
XLogP4.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323488
(1S,8R)-8-methyl-12-phenyl-3-[4-(trifluoromethyl)phenyl]-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
CID 73349375
1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
2,2-dimethyl-5-phenyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 46904948
2,2-dimethyl-7-phenyl-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 46904949
(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 51360089
(5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 53299635
1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573406
3-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573487
3-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 2893816
(2S,3R)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323131
(2S,3S)-3-[Bis-(4-fluoro-phenyl)-methoxy]-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44323133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate (CID 139192800) is methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](CCc2ccccc2)O[C@@](c2ccccc2)(C(F)(F)F)O1.
What is the InChIKey of methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is DANGIMYGTXYNAG-SFHLNBCPSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-27-20(26)15-19-14-18(13-12-16-8-4-2-5-9-16)28-21(29-19,22(23,24)25)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/t18-,19-,21-/m1/s1.
What are the key properties of methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate?
methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 408.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 139192800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).