2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane

C24H48O2Si3 — CID 10647315

About 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane

2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane (PubChem CID 10647315) has the molecular formula C24H48O2Si3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane
• PubChem CID: 10647315
• Molecular Formula: C24H48O2Si3
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.30
• IUPAC Name: 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane
• SMILES: CC1=C(C#C[Si](C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H48O2Si3/c1-19-20(15-16-27(8,9)10)17-21(25-28(11,12)23(2,3)4)18-22(19)26-29(13,14)24(5,6)7/h21-22H,17-18H2,1-14H3/t21-,22+/m1/s1
• InChIKey: JTMFSALFYADLSW-YADHBBJMSA-N
• XLogP: 7.76
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane?

The IUPAC name of 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane (CID 10647315) is 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane.

What is the SMILES notation for 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane?

The canonical SMILES for 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane is CC1=C(C#C[Si](C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane?

The InChIKey is JTMFSALFYADLSW-YADHBBJMSA-N. The full InChI is InChI=1S/C24H48O2Si3/c1-19-20(15-16-27(8,9)10)17-21(25-28(11,12)23(2,3)4)18-22(19)26-29(13,14)24(5,6)7/h21-22H,17-18H2,1-14H3/t21-,22+/m1/s1.

What are the key properties of 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane?

2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane has a molecular weight of 452.90 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexen-1-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 10647315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).