[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate

C28H26N2O10 — CID 14775015

IUPAC[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate
SMILESCC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(COC(=O)c2ccccc2)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H26N2O10/c1-17(31)29-23-25(40-27(34)19-10-6-3-7-11-19)24(32)22(16-37-26(33)18-8-4-2-5-9-18)39-28(23)38-21-14-12-20(13-15-21)30(35)36/h2-15,22-25,28,32H,16H2,1H3,(H,29,31)
InChIKeyPGMLFNAQJLVCQA-UHFFFAOYSA-N
MW550.52 g/mol
LogP2.65
Rot. Bonds9

About [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate

[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate (PubChem CID 14775015) has the molecular formula C28H26N2O10 and a molecular weight of 550.52 g/mol. Its IUPAC name is [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate
PubChem CID14775015
Molecular FormulaC28H26N2O10
Molecular Weight550.52 g/mol
Exact Mass550.16
IUPAC Name[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate
SMILESCC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(COC(=O)c2ccccc2)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H26N2O10/c1-17(31)29-23-25(40-27(34)19-10-6-3-7-11-19)24(32)22(16-37-26(33)18-8-4-2-5-9-18)39-28(23)38-21-14-12-20(13-15-21)30(35)36/h2-15,22-25,28,32H,16H2,1H3,(H,29,31)
InChIKeyPGMLFNAQJLVCQA-UHFFFAOYSA-N
XLogP2.65
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 125463258
[(3aR,4R,6R,7S,7aR)-4-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)-4-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-acetyl-7-benzoyloxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl benzoate
CID 139255576
[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl] acetate
CID 14775022
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(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
[(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine
CID 72547269
[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71751089
[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-(4-nitrophenoxy)-5-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71307217
N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide
CID 101433420
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71307226

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate (CID 14775015) is [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate is CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(COC(=O)c2ccccc2)C(O)C1OC(=O)c1ccccc1.
What is the InChIKey of [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate?
The InChIKey is PGMLFNAQJLVCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O10/c1-17(31)29-23-25(40-27(34)19-10-6-3-7-11-19)24(32)22(16-37-26(33)18-8-4-2-5-9-18)39-28(23)38-21-14-12-20(13-15-21)30(35)36/h2-15,22-25,28,32H,16H2,1H3,(H,29,31).
What are the key properties of [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate?
[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate has a molecular weight of 550.52 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 14775015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).