(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one

C26H41NO2Si — CID 134981749

About (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one

(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one (PubChem CID 134981749) has the molecular formula C26H41NO2Si and a molecular weight of 427.71 g/mol. Its IUPAC name is (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one.

Molecular Properties

• Compound Name: (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one
• PubChem CID: 134981749
• Molecular Formula: C26H41NO2Si
• Molecular Weight: 427.71 g/mol
• Exact Mass: 427.29
• IUPAC Name: (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one
• SMILES: CO[C@H](Cc1ccccc1)[C@H](C)/C=C(C)/C=C/[C@H]1[C@H](C)C(=O)N1[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H41NO2Si/c1-19(17-20(2)24(29-7)18-22-13-11-10-12-14-22)15-16-23-21(3)25(28)27(23)30(8,9)26(4,5)6/h10-17,20-21,23-24H,18H2,1-9H3/b16-15+,19-17+/t20-,21+,23+,24-/m1/s1
• InChIKey: AJZHYSVSEJZWFF-SUUIWDMFSA-N
• XLogP: 6.23
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.71
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one?

The IUPAC name of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one (CID 134981749) is (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one.

What is the SMILES notation for (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one?

The canonical SMILES for (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one is CO[C@H](Cc1ccccc1)[C@H](C)/C=C(C)/C=C/[C@H]1[C@H](C)C(=O)N1[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one?

The InChIKey is AJZHYSVSEJZWFF-SUUIWDMFSA-N. The full InChI is InChI=1S/C26H41NO2Si/c1-19(17-20(2)24(29-7)18-22-13-11-10-12-14-22)15-16-23-21(3)25(28)27(23)30(8,9)26(4,5)6/h10-17,20-21,23-24H,18H2,1-9H3/b16-15+,19-17+/t20-,21+,23+,24-/m1/s1.

What are the key properties of (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one?

(3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one has a molecular weight of 427.71 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one is sourced from PubChem (CID 134981749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).