(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol

C11H13NO7 — CID 166604487

IUPAC(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(OC2OC[C@@H](O)[C@H](O)C2O)cc1
InChIInChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10?,11?/m1/s1
InChIKeyMLJYKRYCCUGBBV-MFQSTILNSA-N
MW271.23 g/mol
LogP-0.59
Rot. Bonds3

About (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol

(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol (PubChem CID 166604487) has the molecular formula C11H13NO7 and a molecular weight of 271.23 g/mol. Its IUPAC name is (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
PubChem CID166604487
Molecular FormulaC11H13NO7
Molecular Weight271.23 g/mol
Exact Mass271.07
IUPAC Name(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(OC2OC[C@@H](O)[C@H](O)C2O)cc1
InChIInChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10?,11?/m1/s1
InChIKeyMLJYKRYCCUGBBV-MFQSTILNSA-N
XLogP-0.59
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 101001160
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
actinium;(2S,3S,4S,5R)-6-[(2S,3S,5R)-2,3,5-trihydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-2,3,4,5-tetrol
CID 163199484
(2S,3R,4R,5S)-2-(4-aminophenoxy)oxane-3,4,5-triol
CID 688371
(2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 10589942
(2R,4aS,6R,7S,8S,8aR)-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 125463250
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
(2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol
CID 20676547
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973
(2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol
CID 11597192
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol?
The IUPAC name of (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol (CID 166604487) is (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol?
The canonical SMILES for (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol is O=[N+]([O-])c1ccc(OC2OC[C@@H](O)[C@H](O)C2O)cc1.
What is the InChIKey of (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol?
The InChIKey is MLJYKRYCCUGBBV-MFQSTILNSA-N. The full InChI is InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10?,11?/m1/s1.
What are the key properties of (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol?
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol has a molecular weight of 271.23 g/mol, XLogP of -0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 166604487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).