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

C18H22N2O10 — CID 125463258

IUPAC[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-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](O)[C@H]1OC(C)=O
InChIInChI=1S/C18H22N2O10/c1-9(21)19-15-17(28-11(3)23)16(24)14(8-27-10(2)22)30-18(15)29-13-6-4-12(5-7-13)20(25)26/h4-7,14-18,24H,8H2,1-3H3,(H,19,21)/t14-,15-,16-,17-,18-/m0/s1
InChIKeyJUHIIFBVHGQNAI-ATIWLJMLSA-N
MW426.38 g/mol
LogP0.06
Rot. Bonds7

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

[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate (PubChem CID 125463258) has the molecular formula C18H22N2O10 and a molecular weight of 426.38 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
PubChem CID125463258
Molecular FormulaC18H22N2O10
Molecular Weight426.38 g/mol
Exact Mass426.13
IUPAC Name[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-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](O)[C@H]1OC(C)=O
InChIInChI=1S/C18H22N2O10/c1-9(21)19-15-17(28-11(3)23)16(24)14(8-27-10(2)22)30-18(15)29-13-6-4-12(5-7-13)20(25)26/h4-7,14-18,24H,8H2,1-3H3,(H,19,21)/t14-,15-,16-,17-,18-/m0/s1
InChIKeyJUHIIFBVHGQNAI-ATIWLJMLSA-N
XLogP0.06
TPSA163.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 50.06
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,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,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl] acetate
CID 14775022
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate
CID 14775015
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
N-[(2S,3S,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-sulfanyloxan-3-yl]acetamide
CID 101433420
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102174066
N-[(2R,3S,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70171476
[(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-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate (CID 125463258) is [(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-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](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate?
The InChIKey is JUHIIFBVHGQNAI-ATIWLJMLSA-N. The full InChI is InChI=1S/C18H22N2O10/c1-9(21)19-15-17(28-11(3)23)16(24)14(8-27-10(2)22)30-18(15)29-13-6-4-12(5-7-13)20(25)26/h4-7,14-18,24H,8H2,1-3H3,(H,19,21)/t14-,15-,16-,17-,18-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate?
[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate has a molecular weight of 426.38 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 125463258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).