methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate

C34H39NO9Si — CID 23919017

About methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate

methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate (PubChem CID 23919017) has the molecular formula C34H39NO9Si and a molecular weight of 633.77 g/mol. Its IUPAC name is methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
• PubChem CID: 23919017
• Molecular Formula: C34H39NO9Si
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.24
• IUPAC Name: methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)[C@H]2[C@H](C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@]3(O)O[C@H](c4ccc(CO)o4)C[C@@H]23)C1=O
• InChI: InChI=1S/C34H39NO9Si/c1-33(2,3)45(23-11-7-5-8-12-23,24-13-9-6-10-14-24)42-20-21-17-25-29(31(38)35(30(25)37)32(39)41-4)26-18-28(44-34(21,26)40)27-16-15-22(19-36)43-27/h5-16,21,25-26,28-29,36,40H,17-20H2,1-4H3/t21-,25+,26+,28+,29+,34-/m1/s1
• InChIKey: RPLPDWKPRHQGNE-OLTULBFYSA-N
• XLogP: 3.50
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?

The IUPAC name of methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate (CID 23919017) is methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?

The canonical SMILES for methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@]3(O)O[C@H](c4ccc(CO)o4)C[C@@H]23)C1=O.

What is the InChIKey of methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?

The InChIKey is RPLPDWKPRHQGNE-OLTULBFYSA-N. The full InChI is InChI=1S/C34H39NO9Si/c1-33(2,3)45(23-11-7-5-8-12-23,24-13-9-6-10-14-24)42-20-21-17-25-29(31(38)35(30(25)37)32(39)41-4)26-18-28(44-34(21,26)40)27-16-15-22(19-36)43-27/h5-16,21,25-26,28-29,36,40H,17-20H2,1-4H3/t21-,25+,26+,28+,29+,34-/m1/s1.

What are the key properties of methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?

methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate has a molecular weight of 633.77 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate is sourced from PubChem (CID 23919017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).