[(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane

C22H42OSi2 — CID 135031663

About [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane

[(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane (PubChem CID 135031663) has the molecular formula C22H42OSi2 and a molecular weight of 378.75 g/mol. Its IUPAC name is [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane
• PubChem CID: 135031663
• Molecular Formula: C22H42OSi2
• Molecular Weight: 378.75 g/mol
• Exact Mass: 378.28
• IUPAC Name: [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane
• SMILES: CC1(C)C/C2=C(\[Si](C)(C)C)C/C=C\CC[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H42OSi2/c1-21(2,3)25(9,10)23-20-17-14-12-11-13-15-19(24(6,7)8)18(17)16-22(20,4)5/h11,13,17,20H,12,14-16H2,1-10H3/b13-11-,19-18+/t17-,20-/m1/s1
• InChIKey: LKCDXAQFGHSWET-MOWNAVINSA-N
• XLogP: 7.34
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.75
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane?

The IUPAC name of [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane (CID 135031663) is [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane.

What is the SMILES notation for [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane?

The canonical SMILES for [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane is CC1(C)C/C2=C(\[Si](C)(C)C)C/C=C\CC[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane?

The InChIKey is LKCDXAQFGHSWET-MOWNAVINSA-N. The full InChI is InChI=1S/C22H42OSi2/c1-21(2,3)25(9,10)23-20-17-14-12-11-13-15-19(24(6,7)8)18(17)16-22(20,4)5/h11,13,17,20H,12,14-16H2,1-10H3/b13-11-,19-18+/t17-,20-/m1/s1.

What are the key properties of [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane?

[(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane has a molecular weight of 378.75 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aE,6Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,5,8,9,9a-hexahydrocyclopenta[8]annulen-4-yl]-trimethylsilane is sourced from PubChem (CID 135031663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).