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

C26H37NO7Si — CID 5461398

IUPAC6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCCCC1C[C@H]2N(C(=O)OCc3ccccc3)[C@H](C(=O)OC)C[C@@]2(O[Si](C)(C)C)[C@@H]2CC(=O)O[C@H]12
InChIInChI=1S/C26H37NO7Si/c1-6-10-18-13-21-26(34-35(3,4)5,19-14-22(28)33-23(18)19)15-20(24(29)31-2)27(21)25(30)32-16-17-11-8-7-9-12-17/h7-9,11-12,18-21,23H,6,10,13-16H2,1-5H3/t18?,19-,20+,21-,23-,26-/m1/s1
InChIKeyHJJSISFOLMXTIY-FSORYLETSA-N
MW503.67 g/mol
LogP4.28
Rot. Bonds7

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

6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (PubChem CID 5461398) has the molecular formula C26H37NO7Si and a molecular weight of 503.67 g/mol. Its IUPAC name is 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-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 (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
PubChem CID5461398
Molecular FormulaC26H37NO7Si
Molecular Weight503.67 g/mol
Exact Mass503.23
IUPAC Name6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCCCC1C[C@H]2N(C(=O)OCc3ccccc3)[C@H](C(=O)OC)C[C@@]2(O[Si](C)(C)C)[C@@H]2CC(=O)O[C@H]12
InChIInChI=1S/C26H37NO7Si/c1-6-10-18-13-21-26(34-35(3,4)5,19-14-22(28)33-23(18)19)15-20(24(29)31-2)27(21)25(30)32-16-17-11-8-7-9-12-17/h7-9,11-12,18-21,23H,6,10,13-16H2,1-5H3/t18?,19-,20+,21-,23-,26-/m1/s1
InChIKeyHJJSISFOLMXTIY-FSORYLETSA-N
XLogP4.28
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-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 (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-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 (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (CID 5461398) is 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-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 (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-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 (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is CCCC1C[C@H]2N(C(=O)OCc3ccccc3)[C@H](C(=O)OC)C[C@@]2(O[Si](C)(C)C)[C@@H]2CC(=O)O[C@H]12.
What is the InChIKey of 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The InChIKey is HJJSISFOLMXTIY-FSORYLETSA-N. The full InChI is InChI=1S/C26H37NO7Si/c1-6-10-18-13-21-26(34-35(3,4)5,19-14-22(28)33-23(18)19)15-20(24(29)31-2)27(21)25(30)32-16-17-11-8-7-9-12-17/h7-9,11-12,18-21,23H,6,10,13-16H2,1-5H3/t18?,19-,20+,21-,23-,26-/m1/s1.
What are the key properties of 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate has a molecular weight of 503.67 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 7-O-methyl (3aR,5aR,7S,8aR,8bR)-2-oxo-4-propyl-8a-trimethylsilyloxy-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is sourced from PubChem (CID 5461398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).