(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol

C11H12N2O9 — CID 14161009

IUPAC(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O9/c14-4-8-9(15)10(16)11(22-8)21-7-2-1-5(12(17)18)3-6(7)13(19)20/h1-3,8-11,14-16H,4H2/t8-,9-,10+,11+/m0/s1
InChIKeyXYRJYZZRVPHBTM-UKKRHICBSA-N
MW316.22 g/mol
LogP-0.68
Rot. Bonds5

About (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 14161009) has the molecular formula C11H12N2O9 and a molecular weight of 316.22 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID14161009
Molecular FormulaC11H12N2O9
Molecular Weight316.22 g/mol
Exact Mass316.05
IUPAC Name(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O9/c14-4-8-9(15)10(16)11(22-8)21-7-2-1-5(12(17)18)3-6(7)13(19)20/h1-3,8-11,14-16H,4H2/t8-,9-,10+,11+/m0/s1
InChIKeyXYRJYZZRVPHBTM-UKKRHICBSA-N
XLogP-0.68
TPSA165.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(2R,3S,4S,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 57496872
(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
CID 87761802
(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000059
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71434031
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24780669
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805
6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol
CID 155887225

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol (CID 14161009) is (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol is O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1.
What is the InChIKey of (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is XYRJYZZRVPHBTM-UKKRHICBSA-N. The full InChI is InChI=1S/C11H12N2O9/c14-4-8-9(15)10(16)11(22-8)21-7-2-1-5(12(17)18)3-6(7)13(19)20/h1-3,8-11,14-16H,4H2/t8-,9-,10+,11+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 316.22 g/mol, XLogP of -0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 14161009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).