[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate

C12H15F3O7 — CID 67569005

IUPAC[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H15F3O7/c1-5(16)19-8-4-9(20-6(2)17)22-11(12(13,14)15)10(8)21-7(3)18/h8-11H,4H2,1-3H3/t8-,9+,10-,11+/m1/s1
InChIKeyYYLWRWFBUHDJGZ-YTWAJWBKSA-N
MW328.24 g/mol
LogP1.09
Rot. Bonds3

About [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate

[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate (PubChem CID 67569005) has the molecular formula C12H15F3O7 and a molecular weight of 328.24 g/mol. Its IUPAC name is [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate
PubChem CID67569005
Molecular FormulaC12H15F3O7
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Name[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C(F)(F)F)O1
InChIInChI=1S/C12H15F3O7/c1-5(16)19-8-4-9(20-6(2)17)22-11(12(13,14)15)10(8)21-7(3)18/h8-11H,4H2,1-3H3/t8-,9+,10-,11+/m1/s1
InChIKeyYYLWRWFBUHDJGZ-YTWAJWBKSA-N
XLogP1.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S,5S,6R)-4,5-dihydroxy-6-(trifluoromethyl)oxan-2-yl] acetate
CID 23240453
[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate
CID 118225451
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[5-acetyloxy-3-fluoro-2-iodo-6-(trifluoromethyl)oxan-4-yl] acetate
CID 18980662
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3S)-5-acetyloxy-3-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]methyl 2,2,2-trifluoroacetate
CID 44518465
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate (CID 67569005) is [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C(F)(F)F)O1.
What is the InChIKey of [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate?
The InChIKey is YYLWRWFBUHDJGZ-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H15F3O7/c1-5(16)19-8-4-9(20-6(2)17)22-11(12(13,14)15)10(8)21-7(3)18/h8-11H,4H2,1-3H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate?
[(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate has a molecular weight of 328.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,6R)-3,6-diacetyloxy-2-(trifluoromethyl)oxan-4-yl] acetate is sourced from PubChem (CID 67569005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).