[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C18H17BrF3N3O6 — CID 138516424

IUPAC[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C18H17BrF3N3O6/c1-7(26)29-6-13-17(30-8(2)27)15(16(28)18(19)31-13)25-5-12(23-24-25)9-3-10(20)14(22)11(21)4-9/h3-5,13,15-18,28H,6H2,1-2H3/t13-,15-,16-,17+,18+/m1/s1
InChIKeyIMBAMHJRHBBLGL-XABWRGDLSA-N
MW508.25 g/mol
LogP1.88
Rot. Bonds5

About [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 138516424) has the molecular formula C18H17BrF3N3O6 and a molecular weight of 508.25 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID138516424
Molecular FormulaC18H17BrF3N3O6
Molecular Weight508.25 g/mol
Exact Mass507.03
IUPAC Name[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C18H17BrF3N3O6/c1-7(26)29-6-13-17(30-8(2)27)15(16(28)18(19)31-13)25-5-12(23-24-25)9-3-10(20)14(22)11(21)4-9/h3-5,13,15-18,28H,6H2,1-2H3/t13-,15-,16-,17+,18+/m1/s1
InChIKeyIMBAMHJRHBBLGL-XABWRGDLSA-N
XLogP1.88
TPSA112.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
CID 166803606
[(3R,4S,6S)-3,5-diacetyloxy-6-chloro-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 140821008
[(3R,4R,6S)-3,6-diacetyloxy-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 158212195
[(3R,5S,6R)-3-acetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 167603645
[(3R,4R,6R)-3-acetyloxy-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]-5-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 147172011
[(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 122468066
[(2R,3R,4S,5R)-3,5-diacetyloxy-6-amino-4-[4-(3-fluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 142471598
[(3R,6R)-3,5-diacetyloxy-6-[(2-nitro-4-pyridinyl)sulfanyl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 145128996
2-[(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-5-(carboxymethyl)-6-methylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]acetic acid
CID 172802931
[3-acetyloxy-6-[5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 166803593
[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 156654215
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 139581468

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 138516424) is [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Br)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is IMBAMHJRHBBLGL-XABWRGDLSA-N. The full InChI is InChI=1S/C18H17BrF3N3O6/c1-7(26)29-6-13-17(30-8(2)27)15(16(28)18(19)31-13)25-5-12(23-24-25)9-3-10(20)14(22)11(21)4-9/h3-5,13,15-18,28H,6H2,1-2H3/t13-,15-,16-,17+,18+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 508.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3-acetyloxy-6-bromo-5-hydroxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138516424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).