(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

C12H13FN2O9 — CID 87761802

IUPAC(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11+,12+/m1/s1
InChIKeyUFSBFVZQJZMIOU-LVEVGFFFSA-N
MW348.24 g/mol
LogP-0.34
Rot. Bonds5

About (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 87761802) has the molecular formula C12H13FN2O9 and a molecular weight of 348.24 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID87761802
Molecular FormulaC12H13FN2O9
Molecular Weight348.24 g/mol
Exact Mass348.06
IUPAC Name(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11+,12+/m1/s1
InChIKeyUFSBFVZQJZMIOU-LVEVGFFFSA-N
XLogP-0.34
TPSA165.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 5-0.34
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
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
6-(2,4-dinitrophenoxy)-5-fluorooxane-3,4-diol
CID 155887225
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
(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
(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
(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 126673257
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol (CID 87761802) is (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol is O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2F)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is UFSBFVZQJZMIOU-LVEVGFFFSA-N. The full InChI is InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11+,12+/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 348.24 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 87761802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).