[(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane

C27H44F3NO2Si — CID 11569588

About [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane

[(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane (PubChem CID 11569588) has the molecular formula C27H44F3NO2Si and a molecular weight of 499.73 g/mol. Its IUPAC name is [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane.

Molecular Properties

• Compound Name: [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane
• PubChem CID: 11569588
• Molecular Formula: C27H44F3NO2Si
• Molecular Weight: 499.73 g/mol
• Exact Mass: 499.31
• IUPAC Name: [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane
• SMILES: CCCC[C@](O[Si](C)(C)C)([C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C27H44F3NO2Si/c1-8-9-17-26(27(28,29)30,33-34(5,6)7)24-31(19-21-13-11-10-12-14-21)25(3,4)22-16-15-20(2)18-23(22)32-24/h10-14,20,22-24H,8-9,15-19H2,1-7H3/t20-,22-,23-,24+,26+/m1/s1
• InChIKey: XLLIKQNNKPKDCO-FLMRIKBJSA-N
• XLogP: 7.77
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.73
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane?

The IUPAC name of [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane (CID 11569588) is [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane.

What is the SMILES notation for [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane?

The canonical SMILES for [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane is CCCC[C@](O[Si](C)(C)C)([C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1)C(F)(F)F.

What is the InChIKey of [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane?

The InChIKey is XLLIKQNNKPKDCO-FLMRIKBJSA-N. The full InChI is InChI=1S/C27H44F3NO2Si/c1-8-9-17-26(27(28,29)30,33-34(5,6)7)24-31(19-21-13-11-10-12-14-21)25(3,4)22-16-15-20(2)18-23(22)32-24/h10-14,20,22-24H,8-9,15-19H2,1-7H3/t20-,22-,23-,24+,26+/m1/s1.

What are the key properties of [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane?

[(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane has a molecular weight of 499.73 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(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]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 11569588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).