ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate

C25H42O3Si — CID 132599577

About ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate

ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate (PubChem CID 132599577) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
• PubChem CID: 132599577
• Molecular Formula: C25H42O3Si
• Molecular Weight: 418.69 g/mol
• Exact Mass: 418.29
• IUPAC Name: ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
• SMILES: C=C[C@]1(C)OC1CC/C(C)=C/C[C@@]1(C)CCCC(C(=O)OCC)=C1C[Si](C)(C)C
• InChI: InChI=1S/C25H42O3Si/c1-9-25(5)22(28-25)14-13-19(3)15-17-24(4)16-11-12-20(23(26)27-10-2)21(24)18-29(6,7)8/h9,15,22H,1,10-14,16-18H2,2-8H3/b19-15+/t22?,24-,25+/m1/s1
• InChIKey: WKEYGGLQZSZDPA-ZLIBUJKWSA-N
• XLogP: 6.83
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.69
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?

The IUPAC name of ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate (CID 132599577) is ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate.

What is the SMILES notation for ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?

The canonical SMILES for ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate is C=C[C@]1(C)OC1CC/C(C)=C/C[C@@]1(C)CCCC(C(=O)OCC)=C1C[Si](C)(C)C.

What is the InChIKey of ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?

The InChIKey is WKEYGGLQZSZDPA-ZLIBUJKWSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-9-25(5)22(28-25)14-13-19(3)15-17-24(4)16-11-12-20(23(26)27-10-2)21(24)18-29(6,7)8/h9,15,22H,1,10-14,16-18H2,2-8H3/b19-15+/t22?,24-,25+/m1/s1.

What are the key properties of ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?

ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate has a molecular weight of 418.69 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-[(E)-5-[(3S)-3-ethenyl-3-methyloxiran-2-yl]-3-methylpent-2-enyl]-3-methyl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 132599577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).