N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide

C17H20N2O11 — CID 10836267

IUPACN-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@]2(Oc3ccc([N+](=O)[O-])cc3)C(=O)O[C@@H]1[C@H]2O
InChIInChI=1S/C17H20N2O11/c1-7(21)18-11-13(12(23)10(22)6-20)30-17(15(24)14(11)28-16(17)25)29-9-4-2-8(3-5-9)19(26)27/h2-5,10-15,20,22-24H,6H2,1H3,(H,18,21)/t10-,11+,12-,13-,14+,15-,17-/m1/s1
InChIKeyADWJSTHZOQYGDK-WVPOIJIQSA-N
MW428.35 g/mol
LogP-2.43
Rot. Bonds7

About N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide

N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide (PubChem CID 10836267) has the molecular formula C17H20N2O11 and a molecular weight of 428.35 g/mol. Its IUPAC name is N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide
PubChem CID10836267
Molecular FormulaC17H20N2O11
Molecular Weight428.35 g/mol
Exact Mass428.11
IUPAC NameN-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@]2(Oc3ccc([N+](=O)[O-])cc3)C(=O)O[C@@H]1[C@H]2O
InChIInChI=1S/C17H20N2O11/c1-7(21)18-11-13(12(23)10(22)6-20)30-17(15(24)14(11)28-16(17)25)29-9-4-2-8(3-5-9)19(26)27/h2-5,10-15,20,22-24H,6H2,1H3,(H,18,21)/t10-,11+,12-,13-,14+,15-,17-/m1/s1
InChIKeyADWJSTHZOQYGDK-WVPOIJIQSA-N
XLogP-2.43
TPSA197.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The IUPAC name of N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide (CID 10836267) is N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide.
What is the SMILES notation for N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The canonical SMILES for N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@]2(Oc3ccc([N+](=O)[O-])cc3)C(=O)O[C@@H]1[C@H]2O.
What is the InChIKey of N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The InChIKey is ADWJSTHZOQYGDK-WVPOIJIQSA-N. The full InChI is InChI=1S/C17H20N2O11/c1-7(21)18-11-13(12(23)10(22)6-20)30-17(15(24)14(11)28-16(17)25)29-9-4-2-8(3-5-9)19(26)27/h2-5,10-15,20,22-24H,6H2,1H3,(H,18,21)/t10-,11+,12-,13-,14+,15-,17-/m1/s1.
What are the key properties of N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide has a molecular weight of 428.35 g/mol, XLogP of -2.43, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S,5S,8R)-8-hydroxy-1-(4-nitrophenoxy)-7-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2,6-dioxabicyclo[3.2.1]octan-4-yl]acetamide is sourced from PubChem (CID 10836267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).