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

C26H37N3O5Si — CID 10767679

IUPACtert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)[C@@H](N=[N+]=[N-])[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H37N3O5Si/c1-25(2,3)34-23(32)17-21(30)24(28-29-27)22(31)18-33-35(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22,24,30-31H,17-18H2,1-6H3/t21-,22-,24+/m0/s1
InChIKeyNBPMPMRQFOWPSH-WPFOTENUSA-N
MW499.68 g/mol
LogP3.70
Rot. Bonds10

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

tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate (PubChem CID 10767679) has the molecular formula C26H37N3O5Si and a molecular weight of 499.68 g/mol. Its IUPAC name is tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate
PubChem CID10767679
Molecular FormulaC26H37N3O5Si
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Nametert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)[C@@H](N=[N+]=[N-])[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H37N3O5Si/c1-25(2,3)34-23(32)17-21(30)24(28-29-27)22(31)18-33-35(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22,24,30-31H,17-18H2,1-6H3/t21-,22-,24+/m0/s1
InChIKeyNBPMPMRQFOWPSH-WPFOTENUSA-N
XLogP3.70
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.70
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 tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate?
The IUPAC name of tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate (CID 10767679) is tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate.
What is the SMILES notation for tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate?
The canonical SMILES for tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate is CC(C)(C)OC(=O)C[C@H](O)[C@@H](N=[N+]=[N-])[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate?
The InChIKey is NBPMPMRQFOWPSH-WPFOTENUSA-N. The full InChI is InChI=1S/C26H37N3O5Si/c1-25(2,3)34-23(32)17-21(30)24(28-29-27)22(31)18-33-35(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22,24,30-31H,17-18H2,1-6H3/t21-,22-,24+/m0/s1.
What are the key properties of tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate?
tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate has a molecular weight of 499.68 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,5R)-4-azido-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxyhexanoate is sourced from PubChem (CID 10767679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).