[6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

C29H58O2Si2 — CID 57031779

About [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

[6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 57031779) has the molecular formula C29H58O2Si2 and a molecular weight of 494.95 g/mol. Its IUPAC name is [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 57031779
• Molecular Formula: C29H58O2Si2
• Molecular Weight: 494.95 g/mol
• Exact Mass: 494.40
• IUPAC Name: [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CCCCC(C)(CC=CC12CCCC1CC(O[Si](C)(C)C(C)(C)C)C2)O[Si](C)(C)CCCC
• InChI: InChI=1S/C29H58O2Si2/c1-11-13-18-28(6,31-32(7,8)22-14-12-2)19-16-21-29-20-15-17-25(29)23-26(24-29)30-33(9,10)27(3,4)5/h16,21,25-26H,11-15,17-20,22-24H2,1-10H3
• InChIKey: MJIVKECFLXAPSK-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.95
LogP ≤ 5	9.87
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'}

Frequently Asked Questions

What is the IUPAC name of [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 57031779) is [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is CCCCC(C)(CC=CC12CCCC1CC(O[Si](C)(C)C(C)(C)C)C2)O[Si](C)(C)CCCC.

What is the InChIKey of [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is MJIVKECFLXAPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2Si2/c1-11-13-18-28(6,31-32(7,8)22-14-12-2)19-16-21-29-20-15-17-25(29)23-26(24-29)30-33(9,10)27(3,4)5/h16,21,25-26H,11-15,17-20,22-24H2,1-10H3.

What are the key properties of [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?

[6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 494.95 g/mol, XLogP of 9.87, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [6a-[4-[butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57031779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).