tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate

C26H48O5Si — CID 135024075

About tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate

tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate (PubChem CID 135024075) has the molecular formula C26H48O5Si and a molecular weight of 468.75 g/mol. Its IUPAC name is tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate
• PubChem CID: 135024075
• Molecular Formula: C26H48O5Si
• Molecular Weight: 468.75 g/mol
• Exact Mass: 468.33
• IUPAC Name: tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate
• SMILES: C/C(=C\CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)CC[C@@H]1O[C@@]1(C)COC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H48O5Si/c1-20(14-12-13-15-21(2)18-29-32(10,11)25(6,7)8)16-17-22-26(9,30-22)19-28-23(27)31-24(3,4)5/h14-15,22H,12-13,16-19H2,1-11H3/b20-14+,21-15+/t22-,26-/m0/s1
• InChIKey: MTLIWVKDSZVUTJ-NEARPWIXSA-N
• XLogP: 7.57
• TPSA: 57.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.75
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate?

The IUPAC name of tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate (CID 135024075) is tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate.

What is the SMILES notation for tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate?

The canonical SMILES for tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate is C/C(=C\CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)CC[C@@H]1O[C@@]1(C)COC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate?

The InChIKey is MTLIWVKDSZVUTJ-NEARPWIXSA-N. The full InChI is InChI=1S/C26H48O5Si/c1-20(14-12-13-15-21(2)18-29-32(10,11)25(6,7)8)16-17-22-26(9,30-22)19-28-23(27)31-24(3,4)5/h14-15,22H,12-13,16-19H2,1-11H3/b20-14+,21-15+/t22-,26-/m0/s1.

What are the key properties of tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate?

tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate has a molecular weight of 468.75 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(2S,3S)-3-[(3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate is sourced from PubChem (CID 135024075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).