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

C22H26F3NO8 — CID 101090809

IUPAC[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CCc2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26F3NO8/c1-12(27)31-11-17-19(32-13(2)28)20(33-14(3)29)18(26-21(30)22(23,24)25)16(34-17)10-9-15-7-5-4-6-8-15/h4-8,16-20H,9-11H2,1-3H3,(H,26,30)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyMAKXTONRLIFUNL-SWBPCFCJSA-N
MW489.44 g/mol
LogP1.86
Rot. Bonds8

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

[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 101090809) has the molecular formula C22H26F3NO8 and a molecular weight of 489.44 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID101090809
Molecular FormulaC22H26F3NO8
Molecular Weight489.44 g/mol
Exact Mass489.16
IUPAC Name[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CCc2ccccc2)[C@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H26F3NO8/c1-12(27)31-11-17-19(32-13(2)28)20(33-14(3)29)18(26-21(30)22(23,24)25)16(34-17)10-9-15-7-5-4-6-8-15/h4-8,16-20H,9-11H2,1-3H3,(H,26,30)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyMAKXTONRLIFUNL-SWBPCFCJSA-N
XLogP1.86
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 51.86
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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Related Compounds

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-(4-fluorophenyl)acetyl]amino]oxan-2-yl]methyl acetate
CID 134130147
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4-phenylbutanoylamino)oxan-2-yl]methyl acetate
CID 134130419
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate
CID 134130834
[(2R,3S,4R,5S)-5-acetamido-3,4-diacetyloxy-2-formyloxy-7,7-diphenylhept-6-enyl] acetate
CID 56958154
N-[(2R,3R,4S,6S)-3-benzyl-3,6-dimethoxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
CID 57202441
N-[4-(benzylamino)-5,6-difluoro-6-methyl-2-(1,2,3-trihydroxypropyl)oxan-3-yl]acetamide
CID 123923833
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]-5-(4-fluorophenyl)pentanamide
CID 155119204
[5-Acetamido-4-acetyloxy-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]-6-methyloxan-3-yl] acetate
CID 155214496
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]-5-(4-fluorophenyl)pentanamide
CID 155614590
2-[[(2S,3R,4S,5R)-4-methoxy-2-nonyl-5-(3-phenylpropoxy)oxan-3-yl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 159843223
N-[(2S,5S)-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-5-(4-fluorophenyl)pentanamide
CID 163503026
N-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]-5-(4-fluorophenyl)pentanamide
CID 165000992

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 101090809) is [(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](CCc2ccccc2)[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,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is MAKXTONRLIFUNL-SWBPCFCJSA-N. The full InChI is InChI=1S/C22H26F3NO8/c1-12(27)31-11-17-19(32-13(2)28)20(33-14(3)29)18(26-21(30)22(23,24)25)16(34-17)10-9-15-7-5-4-6-8-15/h4-8,16-20H,9-11H2,1-3H3,(H,26,30)/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 489.44 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3,4-diacetyloxy-6-(2-phenylethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101090809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).