tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane

C21H38O2Si — CID 162420072

About tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane

tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane (PubChem CID 162420072) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane
• PubChem CID: 162420072
• Molecular Formula: C21H38O2Si
• Molecular Weight: 350.62 g/mol
• Exact Mass: 350.26
• IUPAC Name: tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane
• SMILES: C/C1=C\CC(C)(C)/C=C/C[C@@]2(C)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H38O2Si/c1-16-11-14-20(5,6)12-10-13-21(7)18(22-21)15-17(16)23-24(8,9)19(2,3)4/h10-12,17-18H,13-15H2,1-9H3/b12-10+,16-11+/t17-,18+,21+/m0/s1
• InChIKey: COYKBWLGBBVWMP-FZQLQFQJSA-N
• XLogP: 6.25
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.62
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane?

The IUPAC name of tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane (CID 162420072) is tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane.

What is the SMILES notation for tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane?

The canonical SMILES for tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane is C/C1=C\CC(C)(C)/C=C/C[C@@]2(C)O[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane?

The InChIKey is COYKBWLGBBVWMP-FZQLQFQJSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-16-11-14-20(5,6)12-10-13-21(7)18(22-21)15-17(16)23-24(8,9)19(2,3)4/h10-12,17-18H,13-15H2,1-9H3/b12-10+,16-11+/t17-,18+,21+/m0/s1.

What are the key properties of tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane?

tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane has a molecular weight of 350.62 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[[(1R,3S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl]oxy]silane is sourced from PubChem (CID 162420072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).