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

C22H30N2O9 — CID 90315837

IUPAC[5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCc2ccc(N)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H30N2O9/c1-12(25)24-19-21(32-15(4)28)20(31-14(3)27)18(11-30-13(2)26)33-22(19)29-10-9-16-5-7-17(23)8-6-16/h5-8,18-22H,9-11,23H2,1-4H3,(H,24,25)
InChIKeyZUJOANSGMPIKDC-UHFFFAOYSA-N
MW466.49 g/mol
LogP0.48
Rot. Bonds9

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

[5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate (PubChem CID 90315837) has the molecular formula C22H30N2O9 and a molecular weight of 466.49 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate
PubChem CID90315837
Molecular FormulaC22H30N2O9
Molecular Weight466.49 g/mol
Exact Mass466.20
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCc2ccc(N)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H30N2O9/c1-12(25)24-19-21(32-15(4)28)20(31-14(3)27)18(11-30-13(2)26)33-22(19)29-10-9-16-5-7-17(23)8-6-16/h5-8,18-22H,9-11,23H2,1-4H3,(H,24,25)
InChIKeyZUJOANSGMPIKDC-UHFFFAOYSA-N
XLogP0.48
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(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,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methoxyethoxy)oxan-2-yl]methyl acetate
CID 10862370
[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
[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 85301635
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 11247501
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 162711211

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate (CID 90315837) is [5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCc2ccc(N)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZUJOANSGMPIKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O9/c1-12(25)24-19-21(32-15(4)28)20(31-14(3)27)18(11-30-13(2)26)33-22(19)29-10-9-16-5-7-17(23)8-6-16/h5-8,18-22H,9-11,23H2,1-4H3,(H,24,25).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 466.49 g/mol, XLogP of 0.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-[2-(4-aminophenyl)ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90315837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).