[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate

C23H26F3NO10 — CID 134130834

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H26F3NO10/c1-11(28)33-10-17-20(34-12(2)29)21(35-13(3)30)19(22(37-17)36-14(4)31)27-18(32)9-15-5-7-16(8-6-15)23(24,25)26/h5-8,17,19-22H,9-10H2,1-4H3,(H,27,32)/t17-,19-,20-,21-,22-/m1/s1
InChIKeyNBBQEIQOFVJJEU-MSEOUXRUSA-N
MW533.45 g/mol
LogP1.45
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate (PubChem CID 134130834) has the molecular formula C23H26F3NO10 and a molecular weight of 533.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate
PubChem CID134130834
Molecular FormulaC23H26F3NO10
Molecular Weight533.45 g/mol
Exact Mass533.15
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H26F3NO10/c1-11(28)33-10-17-20(34-12(2)29)21(35-13(3)30)19(22(37-17)36-14(4)31)27-18(32)9-15-5-7-16(8-6-15)23(24,25)26/h5-8,17,19-22H,9-10H2,1-4H3,(H,27,32)/t17-,19-,20-,21-,22-/m1/s1
InChIKeyNBBQEIQOFVJJEU-MSEOUXRUSA-N
XLogP1.45
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate (CID 134130834) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is NBBQEIQOFVJJEU-MSEOUXRUSA-N. The full InChI is InChI=1S/C23H26F3NO10/c1-11(28)33-10-17-20(34-12(2)29)21(35-13(3)30)19(22(37-17)36-14(4)31)27-18(32)9-15-5-7-16(8-6-15)23(24,25)26/h5-8,17,19-22H,9-10H2,1-4H3,(H,27,32)/t17-,19-,20-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 533.45 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134130834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).