[(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-(4-methoxyphenyl)ethoxy]-trimethylsilane

C30H42F3NO3Si — CID 11541249

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-(4-methoxyphenyl)ethoxy]-trimethylsilane
SMILESCOc1ccc([C@](O[Si](C)(C)C)([C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C30H42F3NO3Si/c1-21-13-18-25-26(19-21)36-27(34(28(25,2)3)20-22-11-9-8-10-12-22)29(30(31,32)33,37-38(5,6)7)23-14-16-24(35-4)17-15-23/h8-12,14-17,21,25-27H,13,18-20H2,1-7H3/t21-,25-,26-,27+,29+/m1/s1
InChIKeyRMWJRVZJXUCICG-RGFKXKKOSA-N
MW549.75 g/mol
LogP7.75
Rot. Bonds7

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-(4-methoxyphenyl)ethoxy]-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-(4-methoxyphenyl)ethoxy]-trimethylsilane (PubChem CID 11541249) has the molecular formula C30H42F3NO3Si and a molecular weight of 549.75 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-(4-methoxyphenyl)ethoxy]-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-(4-methoxyphenyl)ethoxy]-trimethylsilane
PubChem CID11541249
Molecular FormulaC30H42F3NO3Si
Molecular Weight549.75 g/mol
Exact Mass549.29
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-(4-methoxyphenyl)ethoxy]-trimethylsilane
SMILESCOc1ccc([C@](O[Si](C)(C)C)([C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C30H42F3NO3Si/c1-21-13-18-25-26(19-21)36-27(34(28(25,2)3)20-22-11-9-8-10-12-22)29(30(31,32)33,37-38(5,6)7)23-14-16-24(35-4)17-15-23/h8-12,14-17,21,25-27H,13,18-20H2,1-7H3/t21-,25-,26-,27+,29+/m1/s1
InChIKeyRMWJRVZJXUCICG-RGFKXKKOSA-N
XLogP7.75
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)ethoxy]-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-(4-methoxyphenyl)ethoxy]-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-(4-methoxyphenyl)ethoxy]-trimethylsilane (CID 11541249) 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-(4-methoxyphenyl)ethoxy]-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-(4-methoxyphenyl)ethoxy]-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-(4-methoxyphenyl)ethoxy]-trimethylsilane is COc1ccc([C@](O[Si](C)(C)C)([C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)C(F)(F)F)cc1.
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-(4-methoxyphenyl)ethoxy]-trimethylsilane?
The InChIKey is RMWJRVZJXUCICG-RGFKXKKOSA-N. The full InChI is InChI=1S/C30H42F3NO3Si/c1-21-13-18-25-26(19-21)36-27(34(28(25,2)3)20-22-11-9-8-10-12-22)29(30(31,32)33,37-38(5,6)7)23-14-16-24(35-4)17-15-23/h8-12,14-17,21,25-27H,13,18-20H2,1-7H3/t21-,25-,26-,27+,29+/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-(4-methoxyphenyl)ethoxy]-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-(4-methoxyphenyl)ethoxy]-trimethylsilane has a molecular weight of 549.75 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-methoxyphenyl)ethoxy]-trimethylsilane is sourced from PubChem (CID 11541249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).