2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde

C33H40O4Si — CID 101412798

About 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde

2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde (PubChem CID 101412798) has the molecular formula C33H40O4Si and a molecular weight of 528.77 g/mol. Its IUPAC name is 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde
• PubChem CID: 101412798
• Molecular Formula: C33H40O4Si
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.27
• IUPAC Name: 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde
• SMILES: COc1ccc(CO[C@@H]2C=C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2CC=O)cc1
• InChI: InChI=1S/C33H40O4Si/c1-33(2,3)38(29-11-7-5-8-12-29,30-13-9-6-10-14-30)37-24-22-27-17-20-32(31(27)21-23-34)36-25-26-15-18-28(35-4)19-16-26/h5-20,23,27,31-32H,21-22,24-25H2,1-4H3/t27-,31-,32-/m1/s1
• InChIKey: CVGPETJHQXRGQG-MBYALERHSA-N
• XLogP: 5.94
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	5.94
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-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde?

The IUPAC name of 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde (CID 101412798) is 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde.

What is the SMILES notation for 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde?

The canonical SMILES for 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde is COc1ccc(CO[C@@H]2C=C[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2CC=O)cc1.

What is the InChIKey of 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde?

The InChIKey is CVGPETJHQXRGQG-MBYALERHSA-N. The full InChI is InChI=1S/C33H40O4Si/c1-33(2,3)38(29-11-7-5-8-12-29,30-13-9-6-10-14-30)37-24-22-27-17-20-32(31(27)21-23-34)36-25-26-15-18-28(35-4)19-16-26/h5-20,23,27,31-32H,21-22,24-25H2,1-4H3/t27-,31-,32-/m1/s1.

What are the key properties of 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde?

2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde has a molecular weight of 528.77 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-[(4-methoxyphenyl)methoxy]cyclopent-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 101412798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).