(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol

C12H15NO8 — CID 70461304

IUPAC(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
SMILESO=[N+]([O-])c1ccc([C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(18,21-8)6-1-3-7(4-2-6)13(19)20/h1-4,8-11,14-18H,5H2/t8-,9+,10+,11-,12+/m1/s1
InChIKeyRPWPRIVEZXDLST-IIRVCBMXSA-N
MW301.25 g/mol
LogP-1.79
Rot. Bonds3

About (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol (PubChem CID 70461304) has the molecular formula C12H15NO8 and a molecular weight of 301.25 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
PubChem CID70461304
Molecular FormulaC12H15NO8
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
SMILESO=[N+]([O-])c1ccc([C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(18,21-8)6-1-3-7(4-2-6)13(19)20/h1-4,8-11,14-18H,5H2/t8-,9+,10+,11-,12+/m1/s1
InChIKeyRPWPRIVEZXDLST-IIRVCBMXSA-N
XLogP-1.79
TPSA153.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

methyl 2-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)oxan-4-yl]oxyacetate
CID 140985689
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenyl]oxane-2,3,4,5-tetrol
CID 174914352
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-(4-isothiocyanatophenyl)oxane-2,3,4,5-tetrol
CID 139902197
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 67931971
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
1-[(3R,4R,5R,6R)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 177212395
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 57110590
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(4-nitrophenoxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,2,3,4-tetrol
CID 170924644
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
2-[(4-methylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140519178

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol (CID 70461304) is (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol is O=[N+]([O-])c1ccc([C@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol?
The InChIKey is RPWPRIVEZXDLST-IIRVCBMXSA-N. The full InChI is InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(18,21-8)6-1-3-7(4-2-6)13(19)20/h1-4,8-11,14-18H,5H2/t8-,9+,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol has a molecular weight of 301.25 g/mol, XLogP of -1.79, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 70461304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).