tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate

C28H52O5Si — CID 71623568

About tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate

tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate (PubChem CID 71623568) has the molecular formula C28H52O5Si and a molecular weight of 496.81 g/mol. Its IUPAC name is tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate
• PubChem CID: 71623568
• Molecular Formula: C28H52O5Si
• Molecular Weight: 496.81 g/mol
• Exact Mass: 496.36
• IUPAC Name: tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate
• SMILES: C/C(=C\CC/C=C(\C)CC[C@@H]1O[C@@]1(C)COC(=O)OC(C)(C)C)CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H52O5Si/c1-22(17-14-20-31-34(10,11)27(6,7)8)15-12-13-16-23(2)18-19-24-28(9,32-24)21-30-25(29)33-26(3,4)5/h15-16,24H,12-14,17-21H2,1-11H3/b22-15+,23-16+/t24-,28-/m0/s1
• InChIKey: OGLHRHOHJKQGRQ-MVOPMOBNSA-N
• XLogP: 8.35
• TPSA: 57.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.81
LogP ≤ 5	8.35
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)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate?

The IUPAC name of tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate (CID 71623568) is tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate.

What is the SMILES notation for tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate?

The canonical SMILES for tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate is C/C(=C\CC/C=C(\C)CC[C@@H]1O[C@@]1(C)COC(=O)OC(C)(C)C)CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate?

The InChIKey is OGLHRHOHJKQGRQ-MVOPMOBNSA-N. The full InChI is InChI=1S/C28H52O5Si/c1-22(17-14-20-31-34(10,11)27(6,7)8)15-12-13-16-23(2)18-19-24-28(9,32-24)21-30-25(29)33-26(3,4)5/h15-16,24H,12-14,17-21H2,1-11H3/b22-15+,23-16+/t24-,28-/m0/s1.

What are the key properties of tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate?

tert-butyl [(2S,3S)-3-[(3E,7E)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate has a molecular weight of 496.81 g/mol, XLogP of 8.35, 13 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)-11-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethylundeca-3,7-dienyl]-2-methyloxiran-2-yl]methyl carbonate is sourced from PubChem (CID 71623568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).