2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde

C27H44O4Si — CID 10939486

About 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde

2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde (PubChem CID 10939486) has the molecular formula C27H44O4Si and a molecular weight of 460.73 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde
• PubChem CID: 10939486
• Molecular Formula: C27H44O4Si
• Molecular Weight: 460.73 g/mol
• Exact Mass: 460.30
• IUPAC Name: 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde
• SMILES: COc1ccc(CO[C@H]2[C@@H](CC(C)(C)CO[Si](C)(C)C(C)(C)C)C=C(C)[C@@H]2CC=O)cc1
• InChI: InChI=1S/C27H44O4Si/c1-20-16-22(17-27(5,6)19-31-32(8,9)26(2,3)4)25(24(20)14-15-28)30-18-21-10-12-23(29-7)13-11-21/h10-13,15-16,22,24-25H,14,17-19H2,1-9H3/t22-,24+,25+/m1/s1
• InChIKey: WWMZFYHJRODUBP-VJTSUQJLSA-N
• XLogP: 6.80
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.73
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde?

The IUPAC name of 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde (CID 10939486) is 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde.

What is the SMILES notation for 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde?

The canonical SMILES for 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde is COc1ccc(CO[C@H]2[C@@H](CC(C)(C)CO[Si](C)(C)C(C)(C)C)C=C(C)[C@@H]2CC=O)cc1.

What is the InChIKey of 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde?

The InChIKey is WWMZFYHJRODUBP-VJTSUQJLSA-N. The full InChI is InChI=1S/C27H44O4Si/c1-20-16-22(17-27(5,6)19-31-32(8,9)26(2,3)4)25(24(20)14-15-28)30-18-21-10-12-23(29-7)13-11-21/h10-13,15-16,22,24-25H,14,17-19H2,1-9H3/t22-,24+,25+/m1/s1.

What are the key properties of 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde?

2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde has a molecular weight of 460.73 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4S,5S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopent-2-en-1-yl]acetaldehyde is sourced from PubChem (CID 10939486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).