3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal

C29H32O2Si — CID 173311465

About 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal

3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal (PubChem CID 173311465) has the molecular formula C29H32O2Si and a molecular weight of 440.66 g/mol. Its IUPAC name is 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal.

Molecular Properties

• Compound Name: 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal
• PubChem CID: 173311465
• Molecular Formula: C29H32O2Si
• Molecular Weight: 440.66 g/mol
• Exact Mass: 440.22
• IUPAC Name: 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal
• SMILES: CC1(C=CC=O)CCc2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21
• InChI: InChI=1S/C29H32O2Si/c1-28(2,3)32(25-12-7-5-8-13-25,26-14-9-6-10-15-26)31-24-17-16-23-18-20-29(4,19-11-21-30)27(23)22-24/h5-17,19,21-22H,18,20H2,1-4H3
• InChIKey: GZISOGJOSSGIFD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.66
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal?

The IUPAC name of 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal (CID 173311465) is 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal.

What is the SMILES notation for 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal?

The canonical SMILES for 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal is CC1(C=CC=O)CCc2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21.

What is the InChIKey of 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal?

The InChIKey is GZISOGJOSSGIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2Si/c1-28(2,3)32(25-12-7-5-8-13-25,26-14-9-6-10-15-26)31-24-17-16-23-18-20-29(4,19-11-21-30)27(23)22-24/h5-17,19,21-22H,18,20H2,1-4H3.

What are the key properties of 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal?

3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal has a molecular weight of 440.66 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2,3-dihydroinden-1-yl]prop-2-enal is sourced from PubChem (CID 173311465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).