[(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate

C13H17F3O3 — CID 134858227

IUPAC[(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate
SMILESC=CC[C@@H]1CC(OC(=O)C(F)(F)F)C[C@H](CC=C)O1
InChIInChI=1S/C13H17F3O3/c1-3-5-9-7-11(8-10(18-9)6-4-2)19-12(17)13(14,15)16/h3-4,9-11H,1-2,5-8H2/t9-,10+,11?
InChIKeyQHGWTDLKWLJCBQ-ZACCUICWSA-N
MW278.27 g/mol
LogP3.16
Rot. Bonds5

About [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate

[(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate (PubChem CID 134858227) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate
PubChem CID134858227
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name[(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate
SMILESC=CC[C@@H]1CC(OC(=O)C(F)(F)F)C[C@H](CC=C)O1
InChIInChI=1S/C13H17F3O3/c1-3-5-9-7-11(8-10(18-9)6-4-2)19-12(17)13(14,15)16/h3-4,9-11H,1-2,5-8H2/t9-,10+,11?
InChIKeyQHGWTDLKWLJCBQ-ZACCUICWSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-yl] 2,2,2-trifluoroacetate
CID 102185560
[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate
CID 10661430
(2R,4S,6R)-2-(aminomethyl)-6-prop-2-enyloxan-4-ol
CID 178195325
2-(hydroxymethyl)-5-prop-2-enyloxolan-3-ol
CID 130147586
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312
[(2S,5R)-5-prop-2-enyloxolan-2-yl]methanol
CID 25138505
methyl 2-[(6S)-6-prop-2-enyloxan-2-yl]acetate
CID 59456505
(4-cyclohexylcyclohexyl) 2,2,2-trifluoroacetate
CID 91692563
[(2R,4R,6S)-2-[(E)-but-2-enyl]-6-methyloxan-4-yl] acetate
CID 10943794
ethyl 2-[(2R,6S)-6-prop-2-enyloxan-2-yl]acetate
CID 11521342

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate (CID 134858227) is [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate is C=CC[C@@H]1CC(OC(=O)C(F)(F)F)C[C@H](CC=C)O1.
What is the InChIKey of [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is QHGWTDLKWLJCBQ-ZACCUICWSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-3-5-9-7-11(8-10(18-9)6-4-2)19-12(17)13(14,15)16/h3-4,9-11H,1-2,5-8H2/t9-,10+,11?.
What are the key properties of [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate?
[(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 278.27 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-bis(prop-2-enyl)oxan-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134858227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).