[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate

C15H21F3O12S — CID 90054288

IUPAC[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate
SMILESCC(=O)OCCC(OC(C)=O)C(OC(C)=O)C(OS(=O)(=O)C(F)(F)F)C(O)OC(C)=O
InChIInChI=1S/C15H21F3O12S/c1-7(19)26-6-5-11(27-8(2)20)12(28-9(3)21)13(14(23)29-10(4)22)30-31(24,25)15(16,17)18/h11-14,23H,5-6H2,1-4H3
InChIKeyCOCXAFSKUJIVKH-UHFFFAOYSA-N
MW482.38 g/mol
LogP-0.08
Rot. Bonds11

About [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate

[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate (PubChem CID 90054288) has the molecular formula C15H21F3O12S and a molecular weight of 482.38 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate
PubChem CID90054288
Molecular FormulaC15H21F3O12S
Molecular Weight482.38 g/mol
Exact Mass482.07
IUPAC Name[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate
SMILESCC(=O)OCCC(OC(C)=O)C(OC(C)=O)C(OS(=O)(=O)C(F)(F)F)C(O)OC(C)=O
InChIInChI=1S/C15H21F3O12S/c1-7(19)26-6-5-11(27-8(2)20)12(28-9(3)21)13(14(23)29-10(4)22)30-31(24,25)15(16,17)18/h11-14,23H,5-6H2,1-4H3
InChIKeyCOCXAFSKUJIVKH-UHFFFAOYSA-N
XLogP-0.08
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
CID 89322566
[(3R,4S,5S)-3,4,5-triacetyloxy-6-acetylsulfanylhexyl] acetate
CID 10763085
[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
CID 10814720
3,4,6-triacetyloxyhexanoic acid
CID 174604464
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(3R,4R,5S,6R,9R,10S,12S,13R,14S)-4,6,12,16-tetraacetyloxy-10,14-dimethoxy-3,5,9,13-tetramethylhexadecyl] acetate
CID 100981352
[(3S)-3-(acetyloxymethyl)-4,4,4-trifluorobutyl] acetate
CID 102093056
[5,6,6,6-tetrafluoro-3-(trifluoromethyl)hexyl] acetate
CID 89380857
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308

Frequently Asked Questions

What is the IUPAC name of [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate?
The IUPAC name of [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate (CID 90054288) is [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate?
The canonical SMILES for [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate is CC(=O)OCCC(OC(C)=O)C(OC(C)=O)C(OS(=O)(=O)C(F)(F)F)C(O)OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate?
The InChIKey is COCXAFSKUJIVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O12S/c1-7(19)26-6-5-11(27-8(2)20)12(28-9(3)21)13(14(23)29-10(4)22)30-31(24,25)15(16,17)18/h11-14,23H,5-6H2,1-4H3.
What are the key properties of [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate?
[3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate has a molecular weight of 482.38 g/mol, XLogP of -0.08, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-6-hydroxy-5-(trifluoromethylsulfonyloxy)hexyl] acetate is sourced from PubChem (CID 90054288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).