2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione

C78H79NO12Si — CID 102157829

About 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 102157829) has the molecular formula C78H79NO12Si and a molecular weight of 1250.57 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione
• PubChem CID: 102157829
• Molecular Formula: C78H79NO12Si
• Molecular Weight: 1250.57 g/mol
• Exact Mass: 1249.54
• IUPAC Name: 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione
• SMILES: CC(C)(C)[Si](O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C78H79NO12Si/c1-78(2,3)92(62-42-24-10-25-43-62,63-44-26-11-27-45-63)91-76-68(79-74(80)64-46-28-29-47-65(64)75(79)81)71(85-51-59-36-18-7-19-37-59)70(67(88-76)55-83-49-57-32-14-5-15-33-57)90-77-73(87-53-61-40-22-9-23-41-61)72(86-52-60-38-20-8-21-39-60)69(84-50-58-34-16-6-17-35-58)66(89-77)54-82-48-56-30-12-4-13-31-56/h4-47,66-73,76-77H,48-55H2,1-3H3/t66-,67-,68-,69+,70-,71-,72+,73-,76+,77+/m1/s1
• InChIKey: LYYFFVITFPJOFC-KUDFZRFASA-N
• XLogP: 12.84
• TPSA: 129.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.57
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione (CID 102157829) is 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione is CC(C)(C)[Si](O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione?

The InChIKey is LYYFFVITFPJOFC-KUDFZRFASA-N. The full InChI is InChI=1S/C78H79NO12Si/c1-78(2,3)92(62-42-24-10-25-43-62,63-44-26-11-27-45-63)91-76-68(79-74(80)64-46-28-29-47-65(64)75(79)81)71(85-51-59-36-18-7-19-37-59)70(67(88-76)55-83-49-57-32-14-5-15-33-57)90-77-73(87-53-61-40-22-9-23-41-61)72(86-52-60-38-20-8-21-39-60)69(84-50-58-34-16-6-17-35-58)66(89-77)54-82-48-56-30-12-4-13-31-56/h4-47,66-73,76-77H,48-55H2,1-3H3/t66-,67-,68-,69+,70-,71-,72+,73-,76+,77+/m1/s1.

What are the key properties of 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione?

2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 1250.57 g/mol, XLogP of 12.84, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 102157829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).