[(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate

C18H21F3O3 — CID 102185560

IUPAC[(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate
SMILESC=CC[C@@H]1C[C@H](OC(=O)C(F)(F)F)C[C@H](CCc2ccccc2)O1
InChIInChI=1S/C18H21F3O3/c1-2-6-14-11-16(24-17(22)18(19,20)21)12-15(23-14)10-9-13-7-4-3-5-8-13/h2-5,7-8,14-16H,1,6,9-12H2/t14-,15+,16+/m1/s1
InChIKeyKIEWJLSJBKULBR-PMPSAXMXSA-N
MW342.36 g/mol
LogP4.22
Rot. Bonds6

About [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate

[(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate (PubChem CID 102185560) has the molecular formula C18H21F3O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate
PubChem CID102185560
Molecular FormulaC18H21F3O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name[(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate
SMILESC=CC[C@@H]1C[C@H](OC(=O)C(F)(F)F)C[C@H](CCc2ccccc2)O1
InChIInChI=1S/C18H21F3O3/c1-2-6-14-11-16(24-17(22)18(19,20)21)12-15(23-14)10-9-13-7-4-3-5-8-13/h2-5,7-8,14-16H,1,6,9-12H2/t14-,15+,16+/m1/s1
InChIKeyKIEWJLSJBKULBR-PMPSAXMXSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate
CID 134858227
(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-ol
CID 102185556
[(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71546477
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
methyl 2-[(2S,3R,5R)-2,5-bis(2-phenylethyl)oxolan-3-yl]prop-2-enoate
CID 134940795
(2S,4S)-4-phenylmethoxy-2-prop-2-enyloxolane
CID 134931553
[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164473
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158
1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
CID 101262655
methyl 2-[(2R,6R)-4-methylidene-6-(2-phenylethyl)oxan-2-yl]acetate
CID 102186278
(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
CID 102019920
[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
CID 101117759

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate (CID 102185560) is [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate is C=CC[C@@H]1C[C@H](OC(=O)C(F)(F)F)C[C@H](CCc2ccccc2)O1.
What is the InChIKey of [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is KIEWJLSJBKULBR-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H21F3O3/c1-2-6-14-11-16(24-17(22)18(19,20)21)12-15(23-14)10-9-13-7-4-3-5-8-13/h2-5,7-8,14-16H,1,6,9-12H2/t14-,15+,16+/m1/s1.
What are the key properties of [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate?
[(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 342.36 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102185560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).