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

C23H31N3O5Si — CID 11798096

IUPACmethyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate
SMILESCOC(=O)C[C@H](O)[C@H](O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C23H31N3O5Si/c1-23(2,3)32(17-11-7-5-8-12-17,18-13-9-6-10-14-18)31-16-19(25-26-24)22(29)20(27)15-21(28)30-4/h5-14,19-20,22,27,29H,15-16H2,1-4H3/t19-,20+,22-/m1/s1
InChIKeyAUKLGQKMZATTGG-RZUBCFFCSA-N
MW457.60 g/mol
LogP2.53
Rot. Bonds10

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

methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate (PubChem CID 11798096) has the molecular formula C23H31N3O5Si and a molecular weight of 457.60 g/mol. Its IUPAC name is methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate
PubChem CID11798096
Molecular FormulaC23H31N3O5Si
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Namemethyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate
SMILESCOC(=O)C[C@H](O)[C@H](O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C23H31N3O5Si/c1-23(2,3)32(17-11-7-5-8-12-17,18-13-9-6-10-14-18)31-16-19(25-26-24)22(29)20(27)15-21(28)30-4/h5-14,19-20,22,27,29H,15-16H2,1-4H3/t19-,20+,22-/m1/s1
InChIKeyAUKLGQKMZATTGG-RZUBCFFCSA-N
XLogP2.53
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate?
The IUPAC name of methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate (CID 11798096) is methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate.
What is the SMILES notation for methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate?
The canonical SMILES for methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate is COC(=O)C[C@H](O)[C@H](O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-].
What is the InChIKey of methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate?
The InChIKey is AUKLGQKMZATTGG-RZUBCFFCSA-N. The full InChI is InChI=1S/C23H31N3O5Si/c1-23(2,3)32(17-11-7-5-8-12-17,18-13-9-6-10-14-18)31-16-19(25-26-24)22(29)20(27)15-21(28)30-4/h5-14,19-20,22,27,29H,15-16H2,1-4H3/t19-,20+,22-/m1/s1.
What are the key properties of methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate?
methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate has a molecular weight of 457.60 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyhexanoate is sourced from PubChem (CID 11798096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).