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

C22H28N2O11 — CID 118535953

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OCCc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28N2O11/c1-12(25)23-19-21(34-15(4)28)20(33-14(3)27)18(11-32-13(2)26)35-22(19)31-10-9-16-5-7-17(8-6-16)24(29)30/h5-8,18-22H,9-11H2,1-4H3,(H,23,25)/t18-,19-,20-,21-,22-/m1/s1
InChIKeySNNMYKJGKCASNB-ZGJYDULXSA-N
MW496.47 g/mol
LogP0.81
Rot. Bonds10

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

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate (PubChem CID 118535953) has the molecular formula C22H28N2O11 and a molecular weight of 496.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate
PubChem CID118535953
Molecular FormulaC22H28N2O11
Molecular Weight496.47 g/mol
Exact Mass496.17
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OCCc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28N2O11/c1-12(25)23-19-21(34-15(4)28)20(33-14(3)27)18(11-32-13(2)26)35-22(19)31-10-9-16-5-7-17(8-6-16)24(29)30/h5-8,18-22H,9-11H2,1-4H3,(H,23,25)/t18-,19-,20-,21-,22-/m1/s1
InChIKeySNNMYKJGKCASNB-ZGJYDULXSA-N
XLogP0.81
TPSA169.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 50.81
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'}

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Related Compounds

[5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate
CID 90315837
[(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,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 125463258
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 10720912
[5-acetamido-3,4-diacetyloxy-6-(2-ethoxyethoxy)oxan-2-yl]methyl acetate
CID 163952927
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl acetate
CID 12903142
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(3-aminopropoxy)oxan-2-yl]methyl acetate
CID 66559736
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate (CID 118535953) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCCc2ccc([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 [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is SNNMYKJGKCASNB-ZGJYDULXSA-N. The full InChI is InChI=1S/C22H28N2O11/c1-12(25)23-19-21(34-15(4)28)20(33-14(3)27)18(11-32-13(2)26)35-22(19)31-10-9-16-5-7-17(8-6-16)24(29)30/h5-8,18-22H,9-11H2,1-4H3,(H,23,25)/t18-,19-,20-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 496.47 g/mol, XLogP of 0.81, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118535953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).