3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate

C20H38O3Si — CID 10760634

About 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate

3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate (PubChem CID 10760634) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate.

Molecular Properties

• Compound Name: 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate
• PubChem CID: 10760634
• Molecular Formula: C20H38O3Si
• Molecular Weight: 354.61 g/mol
• Exact Mass: 354.26
• IUPAC Name: 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate
• SMILES: CC(=O)OCCCC1=C(C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
• InChI: InChI=1S/C20H38O3Si/c1-15-13-17(23-24(8,9)19(3,4)5)14-20(6,7)18(15)11-10-12-22-16(2)21/h17H,10-14H2,1-9H3/t17-/m0/s1
• InChIKey: YUDIUSZROJIVFO-KRWDZBQOSA-N
• XLogP: 5.86
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.61
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate?

The IUPAC name of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate (CID 10760634) is 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate.

What is the SMILES notation for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate?

The canonical SMILES for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate is CC(=O)OCCCC1=C(C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C.

What is the InChIKey of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate?

The InChIKey is YUDIUSZROJIVFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-15-13-17(23-24(8,9)19(3,4)5)14-20(6,7)18(15)11-10-12-22-16(2)21/h17H,10-14H2,1-9H3/t17-/m0/s1.

What are the key properties of 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate?

3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate has a molecular weight of 354.61 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]propyl acetate is sourced from PubChem (CID 10760634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).