tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane

C23H42O2Si — CID 135011533

About tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane

tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane (PubChem CID 135011533) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane
• PubChem CID: 135011533
• Molecular Formula: C23H42O2Si
• Molecular Weight: 378.67 g/mol
• Exact Mass: 378.30
• IUPAC Name: tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane
• SMILES: C=C[C@@H]1O[C@H]1C[C@H](C)CC(=C)/C=C(\C)[C@@H](C)CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H42O2Si/c1-11-21-22(25-21)16-18(3)14-17(2)15-20(5)19(4)12-13-24-26(9,10)23(6,7)8/h11,15,18-19,21-22H,1-2,12-14,16H2,3-10H3/b20-15+/t18-,19+,21+,22+/m1/s1
• InChIKey: ZVPPEJLVLRIJBE-OBZNSKMISA-N
• XLogP: 6.91
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.67
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane (CID 135011533) is tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane is C=C[C@@H]1O[C@H]1C[C@H](C)CC(=C)/C=C(\C)[C@@H](C)CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane?

The InChIKey is ZVPPEJLVLRIJBE-OBZNSKMISA-N. The full InChI is InChI=1S/C23H42O2Si/c1-11-21-22(25-21)16-18(3)14-17(2)15-20(5)19(4)12-13-24-26(9,10)23(6,7)8/h11,15,18-19,21-22H,1-2,12-14,16H2,3-10H3/b20-15+/t18-,19+,21+,22+/m1/s1.

What are the key properties of tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane?

tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane has a molecular weight of 378.67 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(E,3S,8R)-9-[(2S,3S)-3-ethenyloxiran-2-yl]-3,4,8-trimethyl-6-methylidenenon-4-enoxy]-dimethylsilane is sourced from PubChem (CID 135011533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).