[(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane

C23H40OSi — CID 100995927

About [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane

[(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane (PubChem CID 100995927) has the molecular formula C23H40OSi and a molecular weight of 360.66 g/mol. Its IUPAC name is [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane.

Molecular Properties

• Compound Name: [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
• PubChem CID: 100995927
• Molecular Formula: C23H40OSi
• Molecular Weight: 360.66 g/mol
• Exact Mass: 360.28
• IUPAC Name: [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
• SMILES: CCCCCC#CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C23H40OSi/c1-7-8-9-10-11-12-14-19(2)20-16-17-21-22(24-25(4,5)6)15-13-18-23(20,21)3/h16,19,21-22H,7-10,13-15,17-18H2,1-6H3/t19-,21+,22+,23-/m1/s1
• InChIKey: VJNGYSAYSLIVEP-YPIGPJMWSA-N
• XLogP: 6.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.66
LogP ≤ 5	6.95
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?

The IUPAC name of [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane (CID 100995927) is [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane.

What is the SMILES notation for [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?

The canonical SMILES for [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane is CCCCCC#CC[C@@H](C)C1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C.

What is the InChIKey of [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?

The InChIKey is VJNGYSAYSLIVEP-YPIGPJMWSA-N. The full InChI is InChI=1S/C23H40OSi/c1-7-8-9-10-11-12-14-19(2)20-16-17-21-22(24-25(4,5)6)15-13-18-23(20,21)3/h16,19,21-22H,7-10,13-15,17-18H2,1-6H3/t19-,21+,22+,23-/m1/s1.

What are the key properties of [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane?

[(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane has a molecular weight of 360.66 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 100995927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).