[(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate

C18H20F3NO6 — CID 134863989

IUPAC[(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)C(C)O1
InChIInChI=1S/C18H20F3NO6/c1-10-14(28-15(24)12-7-5-4-6-8-12)17(3,22-16(25)18(19,20)21)9-13(26-10)27-11(2)23/h4-8,10,13-14H,9H2,1-3H3,(H,22,25)/t10?,13-,14-,17-/m1/s1
InChIKeyAGORVKQVKUWHHB-OQTKEEMISA-N
MW403.35 g/mol
LogP2.35
Rot. Bonds4

About [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate

[(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (PubChem CID 134863989) has the molecular formula C18H20F3NO6 and a molecular weight of 403.35 g/mol. Its IUPAC name is [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
PubChem CID134863989
Molecular FormulaC18H20F3NO6
Molecular Weight403.35 g/mol
Exact Mass403.12
IUPAC Name[(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)C(C)O1
InChIInChI=1S/C18H20F3NO6/c1-10-14(28-15(24)12-7-5-4-6-8-12)17(3,22-16(25)18(19,20)21)9-13(26-10)27-11(2)23/h4-8,10,13-14H,9H2,1-3H3,(H,22,25)/t10?,13-,14-,17-/m1/s1
InChIKeyAGORVKQVKUWHHB-OQTKEEMISA-N
XLogP2.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The IUPAC name of [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate (CID 134863989) is [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is CC(=O)O[C@@H]1C[C@@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)C(C)O1.
What is the InChIKey of [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
The InChIKey is AGORVKQVKUWHHB-OQTKEEMISA-N. The full InChI is InChI=1S/C18H20F3NO6/c1-10-14(28-15(24)12-7-5-4-6-8-12)17(3,22-16(25)18(19,20)21)9-13(26-10)27-11(2)23/h4-8,10,13-14H,9H2,1-3H3,(H,22,25)/t10?,13-,14-,17-/m1/s1.
What are the key properties of [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate?
[(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate has a molecular weight of 403.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-6-acetyloxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate is sourced from PubChem (CID 134863989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).