(4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one

C26H39NO4SSi — CID 146169071

IUPAC(4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one
SMILESC=C[C@@H]1C[C@@H](CCC#C[Si](C(C)C)(C(C)C)C(C)C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H39NO4SSi/c1-9-23-18-24(12-10-11-17-33(19(2)3,20(4)5)21(6)7)31-26(28)27(23)32(29,30)25-15-13-22(8)14-16-25/h9,13-16,19-21,23-24H,1,10,12,18H2,2-8H3/t23-,24-/m1/s1
InChIKeyUZBMRCHXXZRLSO-DNQXCXABSA-N
MW489.75 g/mol
LogP6.45
Rot. Bonds8

About (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one

(4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one (PubChem CID 146169071) has the molecular formula C26H39NO4SSi and a molecular weight of 489.75 g/mol. Its IUPAC name is (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one
PubChem CID146169071
Molecular FormulaC26H39NO4SSi
Molecular Weight489.75 g/mol
Exact Mass489.24
IUPAC Name(4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one
SMILESC=C[C@@H]1C[C@@H](CCC#C[Si](C(C)C)(C(C)C)C(C)C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H39NO4SSi/c1-9-23-18-24(12-10-11-17-33(19(2)3,20(4)5)21(6)7)31-26(28)27(23)32(29,30)25-15-13-22(8)14-16-25/h9,13-16,19-21,23-24H,1,10,12,18H2,2-8H3/t23-,24-/m1/s1
InChIKeyUZBMRCHXXZRLSO-DNQXCXABSA-N
XLogP6.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(5S)-5-ethenyl-1-(4-methylphenyl)sulfonylimidazolidin-2-one
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(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
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(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
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trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride
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5-(azidomethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10266556
(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one?
The IUPAC name of (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one (CID 146169071) is (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one is C=C[C@@H]1C[C@@H](CCC#C[Si](C(C)C)(C(C)C)C(C)C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one?
The InChIKey is UZBMRCHXXZRLSO-DNQXCXABSA-N. The full InChI is InChI=1S/C26H39NO4SSi/c1-9-23-18-24(12-10-11-17-33(19(2)3,20(4)5)21(6)7)31-26(28)27(23)32(29,30)25-15-13-22(8)14-16-25/h9,13-16,19-21,23-24H,1,10,12,18H2,2-8H3/t23-,24-/m1/s1.
What are the key properties of (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one?
(4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one has a molecular weight of 489.75 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 146169071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).