methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate

C23H31N3O6Si — CID 10624315

IUPACmethyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate
SMILESCOC(=O)[C@@H](O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@@H](CO)N=[N+]=[N-]
InChIInChI=1S/C23H31N3O6Si/c1-23(2,3)33(16-11-7-5-8-12-16,17-13-9-6-10-14-17)32-21(20(29)22(30)31-4)19(28)18(15-27)25-26-24/h5-14,18-21,27-29H,15H2,1-4H3/t18-,19+,20+,21+/m1/s1
InChIKeyZYUPUEXHWMGRSQ-ANULTFPQSA-N
MW473.60 g/mol
LogP1.50
Rot. Bonds10

About methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate

methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate (PubChem CID 10624315) has the molecular formula C23H31N3O6Si and a molecular weight of 473.60 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate
PubChem CID10624315
Molecular FormulaC23H31N3O6Si
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Namemethyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate
SMILESCOC(=O)[C@@H](O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@@H](CO)N=[N+]=[N-]
InChIInChI=1S/C23H31N3O6Si/c1-23(2,3)33(16-11-7-5-8-12-16,17-13-9-6-10-14-17)32-21(20(29)22(30)31-4)19(28)18(15-27)25-26-24/h5-14,18-21,27-29H,15H2,1-4H3/t18-,19+,20+,21+/m1/s1
InChIKeyZYUPUEXHWMGRSQ-ANULTFPQSA-N
XLogP1.50
TPSA144.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate?
The IUPAC name of methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate (CID 10624315) is methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate?
The canonical SMILES for methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate is COC(=O)[C@@H](O)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@@H](CO)N=[N+]=[N-].
What is the InChIKey of methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate?
The InChIKey is ZYUPUEXHWMGRSQ-ANULTFPQSA-N. The full InChI is InChI=1S/C23H31N3O6Si/c1-23(2,3)33(16-11-7-5-8-12-16,17-13-9-6-10-14-17)32-21(20(29)22(30)31-4)19(28)18(15-27)25-26-24/h5-14,18-21,27-29H,15H2,1-4H3/t18-,19+,20+,21+/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate?
methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate has a molecular weight of 473.60 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trihydroxyhexanoate is sourced from PubChem (CID 10624315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).