[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C20H22F3NO8Se — CID 101090799

IUPAC[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H22F3NO8Se/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,24,28)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyWPDYIOQGUZAITE-UYTYNIKBSA-N
MW540.35 g/mol
LogP0.21
Rot. Bonds7

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 101090799) has the molecular formula C20H22F3NO8Se and a molecular weight of 540.35 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID101090799
Molecular FormulaC20H22F3NO8Se
Molecular Weight540.35 g/mol
Exact Mass541.05
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C20H22F3NO8Se/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,24,28)/t14-,15-,16+,17-,18-/m1/s1
InChIKeyWPDYIOQGUZAITE-UYTYNIKBSA-N
XLogP0.21
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.35
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 101090809
[(3R,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 59624113
[(3S,4R,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 89000499
(5-Acetamido-3,4-diacetyloxy-6-methyl-6-phenylselanyloxan-2-yl)methyl acetate
CID 73808192
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(phenyldiselanyl)oxan-3-yl]acetamide
CID 134938326
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(phenyldiselanyl)oxan-2-yl]methyl acetate
CID 134938327
(2R,3S,4R,5R,6S)-2-(Acetoxymethyl)-6-(phenylthio)-5-(2,2,2-trifluoroacetamido)tetrahydro-2H-pyran-3,4-diyl diacetate
CID 10601220
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(benzenesulfinyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 10767967
4-fluorophenyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-1-thiohexopyranoside
CID 45032247
[(2S,3S,4R,5R,6R)-4-acetyloxy-6-bromo-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 101197631
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124771265
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124771266

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 101090799) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]([Se]c2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is WPDYIOQGUZAITE-UYTYNIKBSA-N. The full InChI is InChI=1S/C20H22F3NO8Se/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-18H,9H2,1-3H3,(H,24,28)/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 540.35 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-phenylselanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101090799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).