(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

C18H25NO14 — CID 67931971

IUPAC(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
SMILESO=[N+]([O-])c1ccc(O[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H25NO14/c20-5-9-11(22)13(24)15(26)17(30-9)33-18(16(27)14(25)12(23)10(6-21)32-18)31-8-3-1-7(2-4-8)19(28)29/h1-4,9-17,20-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1
InChIKeyXFEMCBOMMIVXID-XCZSIQBNSA-N
MW479.39 g/mol
LogP-4.08
Rot. Bonds7

About (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

(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 (PubChem CID 67931971) has the molecular formula C18H25NO14 and a molecular weight of 479.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67931971
Molecular FormulaC18H25NO14
Molecular Weight479.39 g/mol
Exact Mass479.13
IUPAC Name(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
SMILESO=[N+]([O-])c1ccc(O[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H25NO14/c20-5-9-11(22)13(24)15(26)17(30-9)33-18(16(27)14(25)12(23)10(6-21)32-18)31-8-3-1-7(2-4-8)19(28)29/h1-4,9-17,20-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1
InChIKeyXFEMCBOMMIVXID-XCZSIQBNSA-N
XLogP-4.08
TPSA241.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500479.39
LogP ≤ 5-4.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
(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
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(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,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-6-(4-nitrophenyl)-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 3083325
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=[N+]([O-])c1ccc(O[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (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?
The InChIKey is XFEMCBOMMIVXID-XCZSIQBNSA-N. The full InChI is InChI=1S/C18H25NO14/c20-5-9-11(22)13(24)15(26)17(30-9)33-18(16(27)14(25)12(23)10(6-21)32-18)31-8-3-1-7(2-4-8)19(28)29/h1-4,9-17,20-27H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.39 g/mol, XLogP of -4.08, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67931971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).