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

C20H24N2O11 — CID 11917921

IUPAC[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-7-5-14(6-8-15)22(27)28/h5-8,16-20H,9H2,1-4H3,(H,21,23)/t16-,17-,18+,19+,20-/m0/s1
InChIKeyIMQGAARHTLJIRK-OMZCGLGVSA-N
MW468.42 g/mol
LogP0.63
Rot. Bonds8

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

[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate (PubChem CID 11917921) has the molecular formula C20H24N2O11 and a molecular weight of 468.42 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
PubChem CID11917921
Molecular FormulaC20H24N2O11
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-7-5-14(6-8-15)22(27)28/h5-8,16-20H,9H2,1-4H3,(H,21,23)/t16-,17-,18+,19+,20-/m0/s1
InChIKeyIMQGAARHTLJIRK-OMZCGLGVSA-N
XLogP0.63
TPSA169.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 125463258
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(3R,4R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 164941067
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate
CID 118535953
[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl] acetate
CID 14775022
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101336201
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
[4,5-diacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl]oxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 14299941

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate (CID 11917921) is [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate?
The InChIKey is IMQGAARHTLJIRK-OMZCGLGVSA-N. The full InChI is InChI=1S/C20H24N2O11/c1-10(23)21-17-19(31-13(4)26)18(30-12(3)25)16(9-29-11(2)24)33-20(17)32-15-7-5-14(6-8-15)22(27)28/h5-8,16-20H,9H2,1-4H3,(H,21,23)/t16-,17-,18+,19+,20-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate has a molecular weight of 468.42 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11917921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).