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

C14H18F3NO8 — CID 11760812

IUPAC[(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C14H18F3NO8/c1-5-10(24-6(2)19)9(18-13(22)14(15,16)17)11(25-7(3)20)12(23-5)26-8(4)21/h5,9-12H,1-4H3,(H,18,22)/t5-,9+,10+,11+,12-/m0/s1
InChIKeyUSOGHPICNQGKTD-ALROSTPSSA-N
MW385.29 g/mol
LogP0.20
Rot. Bonds4

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

[(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 11760812) has the molecular formula C14H18F3NO8 and a molecular weight of 385.29 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID11760812
Molecular FormulaC14H18F3NO8
Molecular Weight385.29 g/mol
Exact Mass385.10
IUPAC Name[(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C14H18F3NO8/c1-5-10(24-6(2)19)9(18-13(22)14(15,16)17)11(25-7(3)20)12(23-5)26-8(4)21/h5,9-12H,1-4H3,(H,18,22)/t5-,9+,10+,11+,12-/m0/s1
InChIKeyUSOGHPICNQGKTD-ALROSTPSSA-N
XLogP0.20
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 11760812) is [(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is USOGHPICNQGKTD-ALROSTPSSA-N. The full InChI is InChI=1S/C14H18F3NO8/c1-5-10(24-6(2)19)9(18-13(22)14(15,16)17)11(25-7(3)20)12(23-5)26-8(4)21/h5,9-12H,1-4H3,(H,18,22)/t5-,9+,10+,11+,12-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 385.29 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-5,6-diacetyloxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 11760812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).