2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde

C36H46O5Si — CID 11628524

About 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde

2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde (PubChem CID 11628524) has the molecular formula C36H46O5Si and a molecular weight of 586.85 g/mol. Its IUPAC name is 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde
• PubChem CID: 11628524
• Molecular Formula: C36H46O5Si
• Molecular Weight: 586.85 g/mol
• Exact Mass: 586.31
• IUPAC Name: 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde
• SMILES: CC[C@@H]1O[C@@H](CC=O)[C@H](OCc2ccc(OC)cc2)C/C=C\C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C36H46O5Si/c1-6-32-35(41-42(36(2,3)4,30-15-9-7-10-16-30)31-17-11-8-12-18-31)20-14-13-19-33(34(40-32)25-26-37)39-27-28-21-23-29(38-5)24-22-28/h7-18,21-24,26,32-35H,6,19-20,25,27H2,1-5H3/b14-13-/t32-,33+,34-,35+/m0/s1
• InChIKey: KONSRLPTQGKOSQ-JJBSRMOQSA-N
• XLogP: 6.63
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.85
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde?

The IUPAC name of 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde (CID 11628524) is 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde.

What is the SMILES notation for 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde?

The canonical SMILES for 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde is CC[C@@H]1O[C@@H](CC=O)[C@H](OCc2ccc(OC)cc2)C/C=C\C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde?

The InChIKey is KONSRLPTQGKOSQ-JJBSRMOQSA-N. The full InChI is InChI=1S/C36H46O5Si/c1-6-32-35(41-42(36(2,3)4,30-15-9-7-10-16-30)31-17-11-8-12-18-31)20-14-13-19-33(34(40-32)25-26-37)39-27-28-21-23-29(38-5)24-22-28/h7-18,21-24,26,32-35H,6,19-20,25,27H2,1-5H3/b14-13-/t32-,33+,34-,35+/m0/s1.

What are the key properties of 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde?

2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde has a molecular weight of 586.85 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde is sourced from PubChem (CID 11628524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).