3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate

C36H43NO7Si — CID 5461370

IUPAC3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C36H43NO7Si/c1-35(2,3)45(26-16-10-6-11-17-26,27-18-12-7-13-19-27)43-21-20-28-32-30(44-32)22-31-36(28,40)23-29(33(38)41-4)37(31)34(39)42-24-25-14-8-5-9-15-25/h5-19,28-32,40H,20-24H2,1-4H3/t28-,29+,30-,31-,32+,36-/m1/s1
InChIKeyYSKJPWOSSXLDRZ-ALBKOFEHSA-N
MW629.83 g/mol
LogP4.42
Rot. Bonds9

About 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate

3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate (PubChem CID 5461370) has the molecular formula C36H43NO7Si and a molecular weight of 629.83 g/mol. Its IUPAC name is 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
PubChem CID5461370
Molecular FormulaC36H43NO7Si
Molecular Weight629.83 g/mol
Exact Mass629.28
IUPAC Name3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C36H43NO7Si/c1-35(2,3)45(26-16-10-6-11-17-26,27-18-12-7-13-19-27)43-21-20-28-32-30(44-32)22-31-36(28,40)23-29(33(38)41-4)37(31)34(39)42-24-25-14-8-5-9-15-25/h5-19,28-32,40H,20-24H2,1-4H3/t28-,29+,30-,31-,32+,36-/m1/s1
InChIKeyYSKJPWOSSXLDRZ-ALBKOFEHSA-N
XLogP4.42
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.83
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
The IUPAC name of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate (CID 5461370) is 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
The canonical SMILES for 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(O)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3O[C@@H]3C[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
The InChIKey is YSKJPWOSSXLDRZ-ALBKOFEHSA-N. The full InChI is InChI=1S/C36H43NO7Si/c1-35(2,3)45(26-16-10-6-11-17-26,27-18-12-7-13-19-27)43-21-20-28-32-30(44-32)22-31-36(28,40)23-29(33(38)41-4)37(31)34(39)42-24-25-14-8-5-9-15-25/h5-19,28-32,40H,20-24H2,1-4H3/t28-,29+,30-,31-,32+,36-/m1/s1.
What are the key properties of 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate?
3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate has a molecular weight of 629.83 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5a-hydroxy-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate is sourced from PubChem (CID 5461370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).