[(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane

C29H40F3NO2Si — CID 11497279

IUPAC[(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@@](O[Si](C)(C)C)(c1ccccc1)C(F)(F)F)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C29H40F3NO2Si/c1-21-17-18-24-25(19-21)34-26(33(27(24,2)3)20-22-13-9-7-10-14-22)28(29(30,31)32,35-36(4,5)6)23-15-11-8-12-16-23/h7-16,21,24-26H,17-20H2,1-6H3/t21-,24-,25-,26+,28+/m1/s1
InChIKeyJFHINHIKQZKCPQ-ZORXRRSQSA-N
MW519.72 g/mol
LogP7.74
Rot. Bonds6

About [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane

[(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane (PubChem CID 11497279) has the molecular formula C29H40F3NO2Si and a molecular weight of 519.72 g/mol. Its IUPAC name is [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane.

Molecular Properties

Compound Name[(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane
PubChem CID11497279
Molecular FormulaC29H40F3NO2Si
Molecular Weight519.72 g/mol
Exact Mass519.28
IUPAC Name[(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@@](O[Si](C)(C)C)(c1ccccc1)C(F)(F)F)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C29H40F3NO2Si/c1-21-17-18-24-25(19-21)34-26(33(27(24,2)3)20-22-13-9-7-10-14-22)28(29(30,31)32,35-36(4,5)6)23-15-11-8-12-16-23/h7-16,21,24-26H,17-20H2,1-6H3/t21-,24-,25-,26+,28+/m1/s1
InChIKeyJFHINHIKQZKCPQ-ZORXRRSQSA-N
XLogP7.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.72
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane?
The IUPAC name of [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane (CID 11497279) is [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane.
What is the SMILES notation for [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane?
The canonical SMILES for [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@@](O[Si](C)(C)C)(c1ccccc1)C(F)(F)F)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane?
The InChIKey is JFHINHIKQZKCPQ-ZORXRRSQSA-N. The full InChI is InChI=1S/C29H40F3NO2Si/c1-21-17-18-24-25(19-21)34-26(33(27(24,2)3)20-22-13-9-7-10-14-22)28(29(30,31)32,35-36(4,5)6)23-15-11-8-12-16-23/h7-16,21,24-26H,17-20H2,1-6H3/t21-,24-,25-,26+,28+/m1/s1.
What are the key properties of [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane?
[(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane has a molecular weight of 519.72 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane is sourced from PubChem (CID 11497279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).