tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane

C26H43NO2Sn — CID 10792071

IUPACtributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C14H16NO2.3C4H9.Sn/c1-9-4-6-10(7-5-9)11-12(17-11)13-15-14(2,3)8-16-13;3*1-3-4-2;/h4-7,11H,8H2,1-3H3;3*1,3-4H2,2H3;/t11-;;;;/m0..../s1
InChIKeyPOLCKBVFEUVPBK-HZAYLZKLSA-N
MW520.35 g/mol
LogP7.40
Rot. Bonds12

About tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane

tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane (PubChem CID 10792071) has the molecular formula C26H43NO2Sn and a molecular weight of 520.35 g/mol. Its IUPAC name is tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane
PubChem CID10792071
Molecular FormulaC26H43NO2Sn
Molecular Weight520.35 g/mol
Exact Mass521.23
IUPAC Nametributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C14H16NO2.3C4H9.Sn/c1-9-4-6-10(7-5-9)11-12(17-11)13-15-14(2,3)8-16-13;3*1-3-4-2;/h4-7,11H,8H2,1-3H3;3*1,3-4H2,2H3;/t11-;;;;/m0..../s1
InChIKeyPOLCKBVFEUVPBK-HZAYLZKLSA-N
XLogP7.40
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane with MolForge

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Related Compounds

trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium
CID 134919510
4,4-dimethyl-2-(3,3,4,4-tetramethyl-2-phenyloxetan-2-yl)-5H-1,3-oxazole
CID 134880637
2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134998902
2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20625405
2-(2-fluoro-4-pent-3-enylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 73690190
2-(3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11033697
(4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 11322544
2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 12969918
2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 15402864
2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 15472098
[(2S,3R)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-methyl-2-(4-methylphenyl)oxiran-2-yl]-trimethylsilane
CID 15536655
4,4-dimethyl-2-[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 15892644

Frequently Asked Questions

What is the IUPAC name of tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane?
The IUPAC name of tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane (CID 10792071) is tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane.
What is the SMILES notation for tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane?
The canonical SMILES for tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)[C@@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1.
What is the InChIKey of tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane?
The InChIKey is POLCKBVFEUVPBK-HZAYLZKLSA-N. The full InChI is InChI=1S/C14H16NO2.3C4H9.Sn/c1-9-4-6-10(7-5-9)11-12(17-11)13-15-14(2,3)8-16-13;3*1-3-4-2;/h4-7,11H,8H2,1-3H3;3*1,3-4H2,2H3;/t11-;;;;/m0..../s1.
What are the key properties of tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane?
tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane has a molecular weight of 520.35 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane is sourced from PubChem (CID 10792071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).