4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one

C22H42O3Si — CID 10339890

About 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one

4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one (PubChem CID 10339890) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one
• PubChem CID: 10339890
• Molecular Formula: C22H42O3Si
• Molecular Weight: 382.66 g/mol
• Exact Mass: 382.29
• IUPAC Name: 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one
• SMILES: CO/C=C1/[C@H](CCO[Si](C)(C)C(C)(C)C)CCC[C@@H]1CC(C)(C)C(C)=O
• InChI: InChI=1S/C22H42O3Si/c1-17(23)22(5,6)15-19-12-10-11-18(20(19)16-24-7)13-14-25-26(8,9)21(2,3)4/h16,18-19H,10-15H2,1-9H3/b20-16-/t18-,19+/m0/s1
• InChIKey: KIKAZCYCLBANJM-QLKIMFNUSA-N
• XLogP: 6.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.66
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one?

The IUPAC name of 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one (CID 10339890) is 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one.

What is the SMILES notation for 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one?

The canonical SMILES for 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one is CO/C=C1/[C@H](CCO[Si](C)(C)C(C)(C)C)CCC[C@@H]1CC(C)(C)C(C)=O.

What is the InChIKey of 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one?

The InChIKey is KIKAZCYCLBANJM-QLKIMFNUSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-17(23)22(5,6)15-19-12-10-11-18(20(19)16-24-7)13-14-25-26(8,9)21(2,3)4/h16,18-19H,10-15H2,1-9H3/b20-16-/t18-,19+/m0/s1.

What are the key properties of 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one?

4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one has a molecular weight of 382.66 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 10339890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).