(2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H42N4O9 — CID 177180342

IUPAC(2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)(C)COCC(C)(C)Cn1cc(CCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C27H42N4O9/c1-6-26(2,3)15-38-16-27(4,5)14-30-12-18(28-29-30)9-7-17-8-10-20(19(11-17)31(36)37)39-25-24(35)23(34)22(33)21(13-32)40-25/h8,10-12,21-25,32-35H,6-7,9,13-16H2,1-5H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeySGMGFDVSJPVFPI-ZLOLNMDISA-N
MW566.65 g/mol
LogP1.63
Rot. Bonds14

About (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 177180342) has the molecular formula C27H42N4O9 and a molecular weight of 566.65 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID177180342
Molecular FormulaC27H42N4O9
Molecular Weight566.65 g/mol
Exact Mass566.30
IUPAC Name(2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)(C)COCC(C)(C)Cn1cc(CCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C27H42N4O9/c1-6-26(2,3)15-38-16-27(4,5)14-30-12-18(28-29-30)9-7-17-8-10-20(19(11-17)31(36)37)39-25-24(35)23(34)22(33)21(13-32)40-25/h8,10-12,21-25,32-35H,6-7,9,13-16H2,1-5H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeySGMGFDVSJPVFPI-ZLOLNMDISA-N
XLogP1.63
TPSA182.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
[5-[[3-[3-[4-[[3-[2,2-dimethyl-3-[(4-prop-2-enoylbenzoyl)amino]propoxy]-2,2-dimethylpropoxy]methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]carbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (4-ethylphenyl) sulfate
CID 166914062
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082322
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(6-nitropyren-1-yl)oxyoxane-3,4,5-triol
CID 71430889
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol
CID 46186820
(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,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
(2S,3R,4S,5R,6R)-2-[4-[[8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl]oxymethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177487289
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 177180342) is (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)(C)COCC(C)(C)Cn1cc(CCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c2)nn1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SGMGFDVSJPVFPI-ZLOLNMDISA-N. The full InChI is InChI=1S/C27H42N4O9/c1-6-26(2,3)15-38-16-27(4,5)14-30-12-18(28-29-30)9-7-17-8-10-20(19(11-17)31(36)37)39-25-24(35)23(34)22(33)21(13-32)40-25/h8,10-12,21-25,32-35H,6-7,9,13-16H2,1-5H3/t21-,22+,23+,24-,25-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 566.65 g/mol, XLogP of 1.63, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[4-[2-[1-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]triazol-4-yl]ethyl]-2-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 177180342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).