trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one

C20H38O2Si — CID 11078283

About trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one

trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one (PubChem CID 11078283) has the molecular formula C20H38O2Si and a molecular weight of 338.61 g/mol. Its IUPAC name is trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one.

Molecular Properties

• Compound Name: trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one
• PubChem CID: 11078283
• Molecular Formula: C20H38O2Si
• Molecular Weight: 338.61 g/mol
• Exact Mass: 338.26
• IUPAC Name: trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one
• SMILES: C/C(=C\C[C@]1(C)C(=O)CCC[C@H]1C)CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C20H38O2Si/c1-16(13-15-22-23(7,8)19(3,4)5)12-14-20(6)17(2)10-9-11-18(20)21/h12,17H,9-11,13-15H2,1-8H3/b16-12+/t17-,20+/m1/s1
• InChIKey: COSFMLOPIARUEZ-IZUCHYEISA-N
• XLogP: 6.13
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.61
LogP ≤ 5	6.13
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'}

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one?

The IUPAC name of trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one (CID 11078283) is trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one.

What is the SMILES notation for trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one?

The canonical SMILES for trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one is C/C(=C\C[C@]1(C)C(=O)CCC[C@H]1C)CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one?

The InChIKey is COSFMLOPIARUEZ-IZUCHYEISA-N. The full InChI is InChI=1S/C20H38O2Si/c1-16(13-15-22-23(7,8)19(3,4)5)12-14-20(6)17(2)10-9-11-18(20)21/h12,17H,9-11,13-15H2,1-8H3/b16-12+/t17-,20+/m1/s1.

What are the key properties of trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one?

trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one has a molecular weight of 338.61 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,3R)-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-2-enyl]-2,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 11078283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).