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

C16H24N4O9 — CID 85301635

IUPAC[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCN=[N+]=[N-])OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24N4O9/c1-8(21)19-13-15(28-11(4)24)14(27-10(3)23)12(7-26-9(2)22)29-16(13)25-6-5-18-20-17/h12-16H,5-7H2,1-4H3,(H,19,21)
InChIKeyAZZGNJWMBPFQOP-UHFFFAOYSA-N
MW416.39 g/mol
LogP-0.03
Rot. Bonds9

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

[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate (PubChem CID 85301635) has the molecular formula C16H24N4O9 and a molecular weight of 416.39 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
PubChem CID85301635
Molecular FormulaC16H24N4O9
Molecular Weight416.39 g/mol
Exact Mass416.15
IUPAC Name[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(OCCN=[N+]=[N-])OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24N4O9/c1-8(21)19-13-15(28-11(4)24)14(27-10(3)23)12(7-26-9(2)22)29-16(13)25-6-5-18-20-17/h12-16H,5-7H2,1-4H3,(H,19,21)
InChIKeyAZZGNJWMBPFQOP-UHFFFAOYSA-N
XLogP-0.03
TPSA175.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-azidoethoxy)ethoxy]oxan-2-yl]methyl acetate
CID 51355476
[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 70912903
[(3R,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 135021047
[(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
[(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
[(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
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953030

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate (CID 85301635) is [5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCN=[N+]=[N-])OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate?
The InChIKey is AZZGNJWMBPFQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O9/c1-8(21)19-13-15(28-11(4)24)14(27-10(3)23)12(7-26-9(2)22)29-16(13)25-6-5-18-20-17/h12-16H,5-7H2,1-4H3,(H,19,21).
What are the key properties of [5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate?
[5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate has a molecular weight of 416.39 g/mol, XLogP of -0.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-diacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 85301635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).