ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

C28H37NO5Si — CID 10601307

IUPACethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESC=C(C)CCC[C@@H]1O[N+]([O-])=C(C(=O)OCC)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-7-32-27(30)25-26(24(33-29(25)31)20-14-15-21(2)3)34-35(28(4,5)6,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-13,16-19,24,26H,2,7,14-15,20H2,1,3-6H3/t24-,26-/m0/s1
InChIKeySGZFFLJGCWERHA-AHWVRZQESA-N
MW495.69 g/mol
LogP4.51
Rot. Bonds10

About ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (PubChem CID 10601307) has the molecular formula C28H37NO5Si and a molecular weight of 495.69 g/mol. Its IUPAC name is ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
PubChem CID10601307
Molecular FormulaC28H37NO5Si
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Nameethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESC=C(C)CCC[C@@H]1O[N+]([O-])=C(C(=O)OCC)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO5Si/c1-7-32-27(30)25-26(24(33-29(25)31)20-14-15-21(2)3)34-35(28(4,5)6,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-13,16-19,24,26H,2,7,14-15,20H2,1,3-6H3/t24-,26-/m0/s1
InChIKeySGZFFLJGCWERHA-AHWVRZQESA-N
XLogP4.51
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 134905535
ethyl (5R,6S)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650097
ethyl (5S)-4-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 11414835
ethyl 5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylpentanoate
CID 162445089
2-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]prop-2-enyl acetate
CID 10939389
ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
CID 102311250
diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
CID 177463160
ethyl 1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]imidazole-4-carboxylate
CID 71223442
4-[(1R,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoic acid
CID 69240889
ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
CID 11590724
ethyl (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11642220
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The IUPAC name of ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (CID 10601307) is ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The canonical SMILES for ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is C=C(C)CCC[C@@H]1O[N+]([O-])=C(C(=O)OCC)[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The InChIKey is SGZFFLJGCWERHA-AHWVRZQESA-N. The full InChI is InChI=1S/C28H37NO5Si/c1-7-32-27(30)25-26(24(33-29(25)31)20-14-15-21(2)3)34-35(28(4,5)6,22-16-10-8-11-17-22)23-18-12-9-13-19-23/h8-13,16-19,24,26H,2,7,14-15,20H2,1,3-6H3/t24-,26-/m0/s1.
What are the key properties of ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate has a molecular weight of 495.69 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(4-methylpent-4-enyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is sourced from PubChem (CID 10601307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).