trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol

C21H38O3Si — CID 15126478

About trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol

trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol (PubChem CID 15126478) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol
• PubChem CID: 15126478
• Molecular Formula: C21H38O3Si
• Molecular Weight: 366.62 g/mol
• Exact Mass: 366.26
• IUPAC Name: trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol
• SMILES: C/C(C=C=C1C(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)O)=C\CO
• InChI: InChI=1S/C21H38O3Si/c1-16(12-13-22)10-11-18-20(5,6)14-17(15-21(18,7)23)24-25(8,9)19(2,3)4/h10,12,17,22-23H,13-15H2,1-9H3/b16-12+/t11?,17-,21+/m0/s1
• InChIKey: NZCUABSUCHXGHD-BZWAJQGHSA-N
• XLogP: 4.97
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol?

The IUPAC name of trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol (CID 15126478) is trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol.

What is the SMILES notation for trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol?

The canonical SMILES for trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol is C/C(C=C=C1C(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]1(C)O)=C\CO.

What is the InChIKey of trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol?

The InChIKey is NZCUABSUCHXGHD-BZWAJQGHSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-16(12-13-22)10-11-18-20(5,6)14-17(15-21(18,7)23)24-25(8,9)19(2,3)4/h10,12,17,22-23H,13-15H2,1-9H3/b16-12+/t11?,17-,21+/m0/s1.

What are the key properties of trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol?

trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol has a molecular weight of 366.62 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol is sourced from PubChem (CID 15126478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).