[(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

C27H48OSi — CID 54155204

About [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

[(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 54155204) has the molecular formula C27H48OSi and a molecular weight of 416.77 g/mol. Its IUPAC name is [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 54155204
• Molecular Formula: C27H48OSi
• Molecular Weight: 416.77 g/mol
• Exact Mass: 416.35
• IUPAC Name: [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C=CCC[C@@H]1C(=C)C[C@@H]2[C@@H]1CC[C@H]2C=C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H48OSi/c1-9-11-13-14-23(28-29(7,8)27(4,5)6)18-16-22-17-19-25-24(15-12-10-2)21(3)20-26(22)25/h10,16,18,22-26H,2-3,9,11-15,17,19-20H2,1,4-8H3/t22-,23+,24-,25-,26+/m1/s1
• InChIKey: OKOHDFLAIDMYRN-OAQXCZEZSA-N
• XLogP: 8.70
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.77
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 54155204) is [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is C=CCC[C@@H]1C(=C)C[C@@H]2[C@@H]1CC[C@H]2C=C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is OKOHDFLAIDMYRN-OAQXCZEZSA-N. The full InChI is InChI=1S/C27H48OSi/c1-9-11-13-14-23(28-29(7,8)27(4,5)6)18-16-22-17-19-25-24(15-12-10-2)21(3)20-26(22)25/h10,16,18,22-26H,2-3,9,11-15,17,19-20H2,1,4-8H3/t22-,23+,24-,25-,26+/m1/s1.

What are the key properties of [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?

[(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 416.77 g/mol, XLogP of 8.70, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(1S,3aS,4S,6aS)-4-but-3-enyl-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 54155204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).