[(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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane

C26H42F3NO2Si — CID 11598271

IUPAC[(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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane
SMILESCC(C)[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
InChIInChI=1S/C26H42F3NO2Si/c1-18(2)25(26(27,28)29,32-33(6,7)8)23-30(17-20-12-10-9-11-13-20)24(4,5)21-15-14-19(3)16-22(21)31-23/h9-13,18-19,21-23H,14-17H2,1-8H3/t19-,21-,22-,23+,25+/m1/s1
InChIKeySWUXDIHAGXBBEO-NYTZSDLOSA-N
MW485.71 g/mol
LogP7.24
Rot. Bonds6

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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane (PubChem CID 11598271) has the molecular formula C26H42F3NO2Si and a molecular weight of 485.71 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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane
PubChem CID11598271
Molecular FormulaC26H42F3NO2Si
Molecular Weight485.71 g/mol
Exact Mass485.29
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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane
SMILESCC(C)[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
InChIInChI=1S/C26H42F3NO2Si/c1-18(2)25(26(27,28)29,32-33(6,7)8)23-30(17-20-12-10-9-11-13-20)24(4,5)21-15-14-19(3)16-22(21)31-23/h9-13,18-19,21-23H,14-17H2,1-8H3/t19-,21-,22-,23+,25+/m1/s1
InChIKeySWUXDIHAGXBBEO-NYTZSDLOSA-N
XLogP7.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane with MolForge

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Related Compounds

1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol
CID 4678342
(2S,2'S,4a'S,7'R,8a'R)-2-(3-Benzyl-4',4',7'-trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-1,1,1-trifluoro-3-methylbutan-2-ol
CID 11661576
(2S,2'S,4a'S,7'R,8a'R)-2-(3-Benzyl-4',4',7'-trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-1,1,1-trifluorohexan-2-ol
CID 11704608
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluoro-3-methylbutan-2-ol
CID 135054250
(2S)-2-(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-ol
CID 135054251
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluorobutan-2-ol
CID 135054571
(1S)-1-(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-phenylethanol
CID 135055881
[(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
(2R)-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-trifluorobutan-2-ol
CID 11538570
(2R)-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-ol
CID 11546413
[(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
(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-phenylethanol
CID 11633727

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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane (CID 11598271) 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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane is CC(C)[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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane?
The InChIKey is SWUXDIHAGXBBEO-NYTZSDLOSA-N. The full InChI is InChI=1S/C26H42F3NO2Si/c1-18(2)25(26(27,28)29,32-33(6,7)8)23-30(17-20-12-10-9-11-13-20)24(4,5)21-15-14-19(3)16-22(21)31-23/h9-13,18-19,21-23H,14-17H2,1-8H3/t19-,21-,22-,23+,25+/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-trifluoro-3-methylbutan-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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane has a molecular weight of 485.71 g/mol, XLogP of 7.24, 6 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-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 11598271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).