[(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C18H19BrF3NO6Se — CID 101197631

IUPAC[(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](NC(=O)C(F)(F)F)[C@@H](Br)O[C@H](C[Se]c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H19BrF3NO6Se/c1-9(24)27-14-12(8-30-11-6-4-3-5-7-11)29-16(19)13(15(14)28-10(2)25)23-17(26)18(20,21)22/h3-7,12-16H,8H2,1-2H3,(H,23,26)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyZQOCSDUHFXXGEJ-QCODTGAPSA-N
MW561.21 g/mol
LogP1.46
Rot. Bonds6

About [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 101197631) has the molecular formula C18H19BrF3NO6Se and a molecular weight of 561.21 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID101197631
Molecular FormulaC18H19BrF3NO6Se
Molecular Weight561.21 g/mol
Exact Mass560.95
IUPAC Name[(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](NC(=O)C(F)(F)F)[C@@H](Br)O[C@H](C[Se]c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H19BrF3NO6Se/c1-9(24)27-14-12(8-30-11-6-4-3-5-7-11)29-16(19)13(15(14)28-10(2)25)23-17(26)18(20,21)22/h3-7,12-16H,8H2,1-2H3,(H,23,26)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyZQOCSDUHFXXGEJ-QCODTGAPSA-N
XLogP1.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] 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 [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 101197631) is [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](NC(=O)C(F)(F)F)[C@@H](Br)O[C@H](C[Se]c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is ZQOCSDUHFXXGEJ-QCODTGAPSA-N. The full InChI is InChI=1S/C18H19BrF3NO6Se/c1-9(24)27-14-12(8-30-11-6-4-3-5-7-11)29-16(19)13(15(14)28-10(2)25)23-17(26)18(20,21)22/h3-7,12-16H,8H2,1-2H3,(H,23,26)/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 561.21 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 101197631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).