2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde

C28H52O6Si — CID 22844346

About 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde

2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde (PubChem CID 22844346) has the molecular formula C28H52O6Si and a molecular weight of 512.80 g/mol. Its IUPAC name is 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
• PubChem CID: 22844346
• Molecular Formula: C28H52O6Si
• Molecular Weight: 512.80 g/mol
• Exact Mass: 512.35
• IUPAC Name: 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
• SMILES: CCCCCC1(CCC2C(OC3CCCCO3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC=O)OCCO1
• InChI: InChI=1S/C28H52O6Si/c1-7-8-10-15-28(31-19-20-32-28)16-13-22-23(14-17-29)25(34-35(5,6)27(2,3)4)21-24(22)33-26-12-9-11-18-30-26/h17,22-26H,7-16,18-21H2,1-6H3/t22?,23-,24?,25+,26?/m0/s1
• InChIKey: JZZQSJAGESEZCR-NEPBHWBVSA-N
• XLogP: 6.62
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.80
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?

The IUPAC name of 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde (CID 22844346) is 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde.

What is the SMILES notation for 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?

The canonical SMILES for 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde is CCCCCC1(CCC2C(OC3CCCCO3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC=O)OCCO1.

What is the InChIKey of 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?

The InChIKey is JZZQSJAGESEZCR-NEPBHWBVSA-N. The full InChI is InChI=1S/C28H52O6Si/c1-7-8-10-15-28(31-19-20-32-28)16-13-22-23(14-17-29)25(34-35(5,6)27(2,3)4)21-24(22)33-26-12-9-11-18-30-26/h17,22-26H,7-16,18-21H2,1-6H3/t22?,23-,24?,25+,26?/m0/s1.

What are the key properties of 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde?

2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde has a molecular weight of 512.80 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde is sourced from PubChem (CID 22844346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).