tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane

C21H36O2Si2 — CID 135015875

About tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane

tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane (PubChem CID 135015875) has the molecular formula C21H36O2Si2 and a molecular weight of 376.69 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane
• PubChem CID: 135015875
• Molecular Formula: C21H36O2Si2
• Molecular Weight: 376.69 g/mol
• Exact Mass: 376.23
• IUPAC Name: tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](/C=C\C#C[Si](C)(C)C)OC2=C1CCC2
• InChI: InChI=1S/C21H36O2Si2/c1-21(2,3)25(7,8)23-20-16-17(12-9-10-15-24(4,5)6)22-19-14-11-13-18(19)20/h9,12,17,20H,11,13-14,16H2,1-8H3/b12-9-/t17-,20+/m0/s1
• InChIKey: IESZYDVEJZFTCB-ULHUWXCASA-N
• XLogP: 6.04
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.69
LogP ≤ 5	6.04
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 tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane?

The IUPAC name of tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane (CID 135015875) is tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane.

What is the SMILES notation for tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane?

The canonical SMILES for tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](/C=C\C#C[Si](C)(C)C)OC2=C1CCC2.

What is the InChIKey of tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane?

The InChIKey is IESZYDVEJZFTCB-ULHUWXCASA-N. The full InChI is InChI=1S/C21H36O2Si2/c1-21(2,3)25(7,8)23-20-16-17(12-9-10-15-24(4,5)6)22-19-14-11-13-18(19)20/h9,12,17,20H,11,13-14,16H2,1-8H3/b12-9-/t17-,20+/m0/s1.

What are the key properties of tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane?

tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane has a molecular weight of 376.69 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[[(2R,4R)-2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-yl]oxy]silane is sourced from PubChem (CID 135015875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).