methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate

C31H37NO4SeSi — CID 11215506

IUPACmethyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2cccc(O[Si](C)(C)C(C)(C)C)c2)N=C(c2ccccc2)O[C@@H]1C[Se]c1ccccc1
InChIInChI=1S/C31H37NO4SeSi/c1-30(2,3)38(5,6)36-25-17-13-14-23(20-25)21-31(29(33)34-4)27(22-37-26-18-11-8-12-19-26)35-28(32-31)24-15-9-7-10-16-24/h7-20,27H,21-22H2,1-6H3/t27-,31-/m1/s1
InChIKeyDVLWWFHJHBQNME-DLFZDVPBSA-N
MW594.69 g/mol
LogP5.82
Rot. Bonds9

About methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate

methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate (PubChem CID 11215506) has the molecular formula C31H37NO4SeSi and a molecular weight of 594.69 g/mol. Its IUPAC name is methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate
PubChem CID11215506
Molecular FormulaC31H37NO4SeSi
Molecular Weight594.69 g/mol
Exact Mass595.17
IUPAC Namemethyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2cccc(O[Si](C)(C)C(C)(C)C)c2)N=C(c2ccccc2)O[C@@H]1C[Se]c1ccccc1
InChIInChI=1S/C31H37NO4SeSi/c1-30(2,3)38(5,6)36-25-17-13-14-23(20-25)21-31(29(33)34-4)27(22-37-26-18-11-8-12-19-26)35-28(32-31)24-15-9-7-10-16-24/h7-20,27H,21-22H2,1-6H3/t27-,31-/m1/s1
InChIKeyDVLWWFHJHBQNME-DLFZDVPBSA-N
XLogP5.82
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate (CID 11215506) is methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@]1(Cc2cccc(O[Si](C)(C)C(C)(C)C)c2)N=C(c2ccccc2)O[C@@H]1C[Se]c1ccccc1.
What is the InChIKey of methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate?
The InChIKey is DVLWWFHJHBQNME-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H37NO4SeSi/c1-30(2,3)38(5,6)36-25-17-13-14-23(20-25)21-31(29(33)34-4)27(22-37-26-18-11-8-12-19-26)35-28(32-31)24-15-9-7-10-16-24/h7-20,27H,21-22H2,1-6H3/t27-,31-/m1/s1.
What are the key properties of methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate?
methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate has a molecular weight of 594.69 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-phenyl-5-(phenylselanylmethyl)-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11215506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).