2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

C36H40N4O13 — CID 71562245

IUPAC2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILES[N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H40N4O13/c37-39-38-15-6-16-48-35-27(40-33(46)23-9-4-5-10-24(23)34(40)47)29(44)31(26(18-42)52-35)53-36-30(45)32(28(43)25(17-41)51-36)49-19-20-11-13-22(14-12-20)50-21-7-2-1-3-8-21/h1-5,7-14,25-32,35-36,41-45H,6,15-19H2/t25-,26-,27-,28+,29-,30-,31-,32+,35-,36+/m1/s1
InChIKeyWMKQBCBZKSFTKY-IUKAKSITSA-N
MW736.73 g/mol
LogP1.65
Rot. Bonds15

About 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 71562245) has the molecular formula C36H40N4O13 and a molecular weight of 736.73 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID71562245
Molecular FormulaC36H40N4O13
Molecular Weight736.73 g/mol
Exact Mass736.26
IUPAC Name2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILES[N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H40N4O13/c37-39-38-15-6-16-48-35-27(40-33(46)23-9-4-5-10-24(23)34(40)47)29(44)31(26(18-42)52-35)53-36-30(45)32(28(43)25(17-41)51-36)49-19-20-11-13-22(14-12-20)50-21-7-2-1-3-8-21/h1-5,7-14,25-32,35-36,41-45H,6,15-19H2/t25-,26-,27-,28+,29-,30-,31-,32+,35-,36+/m1/s1
InChIKeyWMKQBCBZKSFTKY-IUKAKSITSA-N
XLogP1.65
TPSA242.67 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 71562245) is 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is [N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is WMKQBCBZKSFTKY-IUKAKSITSA-N. The full InChI is InChI=1S/C36H40N4O13/c37-39-38-15-6-16-48-35-27(40-33(46)23-9-4-5-10-24(23)34(40)47)29(44)31(26(18-42)52-35)53-36-30(45)32(28(43)25(17-41)51-36)49-19-20-11-13-22(14-12-20)50-21-7-2-1-3-8-21/h1-5,7-14,25-32,35-36,41-45H,6,15-19H2/t25-,26-,27-,28+,29-,30-,31-,32+,35-,36+/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 736.73 g/mol, XLogP of 1.65, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S,6R)-2-(3-azidopropoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(4-phenoxyphenyl)methoxy]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 71562245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).