2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde

C53H66O7Si2 — CID 11083458

About 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde

2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde (PubChem CID 11083458) has the molecular formula C53H66O7Si2 and a molecular weight of 871.28 g/mol. Its IUPAC name is 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
• PubChem CID: 11083458
• Molecular Formula: C53H66O7Si2
• Molecular Weight: 871.28 g/mol
• Exact Mass: 870.43
• IUPAC Name: 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
• SMILES: COc1ccc(CO[C@@H]2[C@@H](C)[C@@H]3O[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3O[C@H]2CC=O)cc1
• InChI: InChI=1S/C53H66O7Si2/c1-39-50(56-38-40-29-31-41(55-8)32-30-40)47(33-35-54)58-49-37-48(60-62(53(5,6)7,44-25-17-11-18-26-44)45-27-19-12-20-28-45)46(59-51(39)49)34-36-57-61(52(2,3)4,42-21-13-9-14-22-42)43-23-15-10-16-24-43/h9-32,35,39,46-51H,33-34,36-38H2,1-8H3/t39-,46-,47+,48-,49+,50-,51+/m1/s1
• InChIKey: FDBSYABLQKVZAF-BWJXWKNVSA-N
• XLogP: 8.64
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.28
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde?

The IUPAC name of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde (CID 11083458) is 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde.

What is the SMILES notation for 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde?

The canonical SMILES for 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde is COc1ccc(CO[C@@H]2[C@@H](C)[C@@H]3O[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3O[C@H]2CC=O)cc1.

What is the InChIKey of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde?

The InChIKey is FDBSYABLQKVZAF-BWJXWKNVSA-N. The full InChI is InChI=1S/C53H66O7Si2/c1-39-50(56-38-40-29-31-41(55-8)32-30-40)47(33-35-54)58-49-37-48(60-62(53(5,6)7,44-25-17-11-18-26-44)45-27-19-12-20-28-45)46(59-51(39)49)34-36-57-61(52(2,3)4,42-21-13-9-14-22-42)43-23-15-10-16-24-43/h9-32,35,39,46-51H,33-34,36-38H2,1-8H3/t39-,46-,47+,48-,49+,50-,51+/m1/s1.

What are the key properties of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde?

2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde has a molecular weight of 871.28 g/mol, XLogP of 8.64, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde is sourced from PubChem (CID 11083458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).