[(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

About [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 58069896) has the molecular formula C21H33F3N2O10 and a molecular weight of 530.49 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name	[(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
PubChem CID	58069896
Molecular Formula	C21H33F3N2O10
Molecular Weight	530.49 g/mol
Exact Mass	530.21
IUPAC Name	[(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
SMILES	CC(=O)NC1[C@H](OCCOCCOCCNC(=O)C(F)(F)F)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C
InChI	InChI=1S/C21H33F3N2O10/c1-12-17(26-13(2)27)19(36-16(11-34-14(3)28)18(12)35-15(4)29)33-10-9-32-8-7-31-6-5-25-20(30)21(22,23)24/h12,16-19H,5-11H2,1-4H3,(H,25,30)(H,26,27)/t12-,16?,17?,18-,19-/m1/s1
InChIKey	QPFQOTXJHRFKGX-VMCMSPJVSA-N
XLogP	0.08
TPSA	147.72 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 58069896) is [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)NC1[C@H](OCCOCCOCCNC(=O)C(F)(F)F)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is QPFQOTXJHRFKGX-VMCMSPJVSA-N. The full InChI is InChI=1S/C21H33F3N2O10/c1-12-17(26-13(2)27)19(36-16(11-34-14(3)28)18(12)35-15(4)29)33-10-9-32-8-7-31-6-5-25-20(30)21(22,23)24/h12,16-19H,5-11H2,1-4H3,(H,25,30)(H,26,27)/t12-,16?,17?,18-,19-/m1/s1.

What are the key properties of [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

[(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 530.49 g/mol, XLogP of 0.08, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-5-acetamido-3-acetyloxy-4-methyl-6-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 58069896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).