6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate

C26H27NO7Se — CID 5461387

IUPAC6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@@H]3CC(=O)O[C@@H]3[C@@H]([Se]c3ccccc3)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO7Se/c1-32-24(29)19-14-26(31)18-12-22(28)34-23(18)20(35-17-10-6-3-7-11-17)13-21(26)27(19)25(30)33-15-16-8-4-2-5-9-16/h2-11,18-21,23,31H,12-15H2,1H3/t18-,19+,20+,21-,23+,26-/m1/s1
InChIKeyLPFMLEXSFMXAGB-GUVMVSBNSA-N
MW544.46 g/mol
LogP1.82
Rot. Bonds5

About 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate

6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (PubChem CID 5461387) has the molecular formula C26H27NO7Se and a molecular weight of 544.46 g/mol. Its IUPAC name is 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
PubChem CID5461387
Molecular FormulaC26H27NO7Se
Molecular Weight544.46 g/mol
Exact Mass545.10
IUPAC Name6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(O)[C@@H]3CC(=O)O[C@@H]3[C@@H]([Se]c3ccccc3)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO7Se/c1-32-24(29)19-14-26(31)18-12-22(28)34-23(18)20(35-17-10-6-3-7-11-17)13-21(26)27(19)25(30)33-15-16-8-4-2-5-9-16/h2-11,18-21,23,31H,12-15H2,1H3/t18-,19+,20+,21-,23+,26-/m1/s1
InChIKeyLPFMLEXSFMXAGB-GUVMVSBNSA-N
XLogP1.82
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The IUPAC name of 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (CID 5461387) is 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The canonical SMILES for 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(O)[C@@H]3CC(=O)O[C@@H]3[C@@H]([Se]c3ccccc3)C[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The InChIKey is LPFMLEXSFMXAGB-GUVMVSBNSA-N. The full InChI is InChI=1S/C26H27NO7Se/c1-32-24(29)19-14-26(31)18-12-22(28)34-23(18)20(35-17-10-6-3-7-11-17)13-21(26)27(19)25(30)33-15-16-8-4-2-5-9-16/h2-11,18-21,23,31H,12-15H2,1H3/t18-,19+,20+,21-,23+,26-/m1/s1.
What are the key properties of 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate has a molecular weight of 544.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 7-O-methyl (3aS,4S,5aR,7S,8aR,8bR)-8a-hydroxy-2-oxo-4-phenylselanyl-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is sourced from PubChem (CID 5461387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).