2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde

C29H40O6Si — CID 72725155

About 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde

2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde (PubChem CID 72725155) has the molecular formula C29H40O6Si and a molecular weight of 512.72 g/mol. Its IUPAC name is 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde
• PubChem CID: 72725155
• Molecular Formula: C29H40O6Si
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.26
• IUPAC Name: 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde
• SMILES: COc1cc(C2=C(CC=O)CCCc3c2ccc(OC)c3O[Si](C)(C)C(C)(C)C)cc(OC)c1OC
• InChI: InChI=1S/C29H40O6Si/c1-29(2,3)36(8,9)35-27-22-12-10-11-19(15-16-30)26(21(22)13-14-23(27)31-4)20-17-24(32-5)28(34-7)25(18-20)33-6/h13-14,16-18H,10-12,15H2,1-9H3
• InChIKey: XXXRVNGDFKQZFX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde?

The IUPAC name of 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde (CID 72725155) is 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde.

What is the SMILES notation for 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde?

The canonical SMILES for 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde is COc1cc(C2=C(CC=O)CCCc3c2ccc(OC)c3O[Si](C)(C)C(C)(C)C)cc(OC)c1OC.

What is the InChIKey of 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde?

The InChIKey is XXXRVNGDFKQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6Si/c1-29(2,3)36(8,9)35-27-22-12-10-11-19(15-16-30)26(21(22)13-14-23(27)31-4)20-17-24(32-5)28(34-7)25(18-20)33-6/h13-14,16-18H,10-12,15H2,1-9H3.

What are the key properties of 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde?

2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde has a molecular weight of 512.72 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-6-yl]acetaldehyde is sourced from PubChem (CID 72725155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).