[(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C12H15F3O6 — CID 134842681

IUPAC[(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OCC(F)(F)F)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H15F3O6/c1-7(16)18-5-10-9(20-8(2)17)3-4-11(21-10)19-6-12(13,14)15/h3-4,9-11H,5-6H2,1-2H3/t9-,10?,11-/m0/s1
InChIKeyBUBBTWNCMHVILG-JRUYECLLSA-N
MW312.24 g/mol
LogP1.34
Rot. Bonds5

About [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134842681) has the molecular formula C12H15F3O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134842681
Molecular FormulaC12H15F3O6
Molecular Weight312.24 g/mol
Exact Mass312.08
IUPAC Name[(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](OCC(F)(F)F)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H15F3O6/c1-7(16)18-5-10-9(20-8(2)17)3-4-11(21-10)19-6-12(13,14)15/h3-4,9-11H,5-6H2,1-2H3/t9-,10?,11-/m0/s1
InChIKeyBUBBTWNCMHVILG-JRUYECLLSA-N
XLogP1.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
alpha-D-erythro-Hex-2-enopyranose, 3-deoxy-, tetraacetate
CID 566840
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575
beta-D-erythro-Hex-2-enopyranose, 3-deoxy-, 1,2,4,6-tetraacetate
CID 102060350
[(2R,3S,6S)-3-acetyloxy-6-hydroxy-5-(trifluoromethyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 21589218
2-[(acetyloxy)methyl]-6-(2-propynyloxy)-3,6-dihydro-2H-pyran-3-yl acetate
CID 7311209
(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135015555

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134842681) is [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1O[C@H](OCC(F)(F)F)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is BUBBTWNCMHVILG-JRUYECLLSA-N. The full InChI is InChI=1S/C12H15F3O6/c1-7(16)18-5-10-9(20-8(2)17)3-4-11(21-10)19-6-12(13,14)15/h3-4,9-11H,5-6H2,1-2H3/t9-,10?,11-/m0/s1.
What are the key properties of [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 312.24 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134842681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).