[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate

C15H19F3O12S — CID 68577666

IUPAC[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@](O)(S(=O)(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19F3O12S/c1-6(19)26-5-10-11(27-7(2)20)12(28-8(3)21)14(23,13(30-10)29-9(4)22)31(24,25)15(16,17)18/h10-13,23H,5H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyWEDQSUHFUFBWEC-PEBLQZBPSA-N
MW480.37 g/mol
LogP-0.68
Rot. Bonds6

About [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate (PubChem CID 68577666) has the molecular formula C15H19F3O12S and a molecular weight of 480.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate
PubChem CID68577666
Molecular FormulaC15H19F3O12S
Molecular Weight480.37 g/mol
Exact Mass480.05
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@](O)(S(=O)(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H19F3O12S/c1-6(19)26-5-10-11(27-7(2)20)12(28-8(3)21)14(23,13(30-10)29-9(4)22)31(24,25)15(16,17)18/h10-13,23H,5H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyWEDQSUHFUFBWEC-PEBLQZBPSA-N
XLogP-0.68
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate (CID 68577666) is [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@](O)(S(=O)(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate?
The InChIKey is WEDQSUHFUFBWEC-PEBLQZBPSA-N. The full InChI is InChI=1S/C15H19F3O12S/c1-6(19)26-5-10-11(27-7(2)20)12(28-8(3)21)14(23,13(30-10)29-9(4)22)31(24,25)15(16,17)18/h10-13,23H,5H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate has a molecular weight of 480.37 g/mol, XLogP of -0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-hydroxy-5-(trifluoromethylsulfonyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 68577666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).