7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate

C26H27NO7Se — CID 5461373

IUPAC7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2[C@H](O)[C@@H]([Se]c2ccccc2)C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO7Se/c1-32-24(30)19-14-26-18(12-22(28)34-26)23(29)20(35-17-10-6-3-7-11-17)13-21(26)27(19)25(31)33-15-16-8-4-2-5-9-16/h2-11,18-21,23,29H,12-15H2,1H3/t18-,19+,20+,21-,23+,26-/m1/s1
InChIKeyXCELEGFVQCJOCI-GUVMVSBNSA-N
MW544.46 g/mol
LogP1.82
Rot. Bonds5

About 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate

7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate (PubChem CID 5461373) has the molecular formula C26H27NO7Se and a molecular weight of 544.46 g/mol. Its IUPAC name is 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
PubChem CID5461373
Molecular FormulaC26H27NO7Se
Molecular Weight544.46 g/mol
Exact Mass545.10
IUPAC Name7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2[C@H](O)[C@@H]([Se]c2ccccc2)C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO7Se/c1-32-24(30)19-14-26-18(12-22(28)34-26)23(29)20(35-17-10-6-3-7-11-17)13-21(26)27(19)25(31)33-15-16-8-4-2-5-9-16/h2-11,18-21,23,29H,12-15H2,1H3/t18-,19+,20+,21-,23+,26-/m1/s1
InChIKeyXCELEGFVQCJOCI-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 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The IUPAC name of 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate (CID 5461373) is 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The canonical SMILES for 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate is COC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2[C@H](O)[C@@H]([Se]c2ccccc2)C[C@H]3N1C(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The InChIKey is XCELEGFVQCJOCI-GUVMVSBNSA-N. The full InChI is InChI=1S/C26H27NO7Se/c1-32-24(30)19-14-26-18(12-22(28)34-26)23(29)20(35-17-10-6-3-7-11-17)13-21(26)27(19)25(31)33-15-16-8-4-2-5-9-16/h2-11,18-21,23,29H,12-15H2,1H3/t18-,19+,20+,21-,23+,26-/m1/s1.
What are the key properties of 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-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 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-2-oxo-5-phenylselanyl-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate is sourced from PubChem (CID 5461373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).