(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol

C25H26N8O10 — CID 53390628

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)[C@H]1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C25H26N8O10/c1-40-25-24(42-14-16-11-31(29-27-16)18-4-8-20(9-5-18)33(38)39)23(22(35)21(12-34)43-25)41-13-15-10-30(28-26-15)17-2-6-19(7-3-17)32(36)37/h2-11,21-25,34-35H,12-14H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyWJJKNOWPZNXKDZ-RXFVIIJJSA-N
MW598.53 g/mol
LogP0.86
Rot. Bonds12

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol (PubChem CID 53390628) has the molecular formula C25H26N8O10 and a molecular weight of 598.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol
PubChem CID53390628
Molecular FormulaC25H26N8O10
Molecular Weight598.53 g/mol
Exact Mass598.18
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)[C@H]1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C25H26N8O10/c1-40-25-24(42-14-16-11-31(29-27-16)18-4-8-20(9-5-18)33(38)39)23(22(35)21(12-34)43-25)41-13-15-10-30(28-26-15)17-2-6-19(7-3-17)32(36)37/h2-11,21-25,34-35H,12-14H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyWJJKNOWPZNXKDZ-RXFVIIJJSA-N
XLogP0.86
TPSA225.08 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093
(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153319118
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 591303
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol
CID 57395103
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol (CID 53390628) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)[C@H]1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol?
The InChIKey is WJJKNOWPZNXKDZ-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H26N8O10/c1-40-25-24(42-14-16-11-31(29-27-16)18-4-8-20(9-5-18)33(38)39)23(22(35)21(12-34)43-25)41-13-15-10-30(28-26-15)17-2-6-19(7-3-17)32(36)37/h2-11,21-25,34-35H,12-14H2,1H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol has a molecular weight of 598.53 g/mol, XLogP of 0.86, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol is sourced from PubChem (CID 53390628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).