1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate

C24H33NO6Si — CID 71518131

IUPAC1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO6Si/c1-24(2,3)32(5,6)31-20-13-12-19(26)17-14-18(22(27)29-4)25(21(17)20)23(28)30-15-16-10-8-7-9-11-16/h7-13,17-18,20-21H,14-15H2,1-6H3/t17-,18-,20+,21-/m0/s1
InChIKeyXZXIOIXHJMXCIX-MMKMLUHNSA-N
MW459.62 g/mol
LogP4.08
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate (PubChem CID 71518131) has the molecular formula C24H33NO6Si and a molecular weight of 459.62 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
PubChem CID71518131
Molecular FormulaC24H33NO6Si
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO6Si/c1-24(2,3)32(5,6)31-20-13-12-19(26)17-14-18(22(27)29-4)25(21(17)20)23(28)30-15-16-10-8-7-9-11-16/h7-13,17-18,20-21H,14-15H2,1-6H3/t17-,18-,20+,21-/m0/s1
InChIKeyXZXIOIXHJMXCIX-MMKMLUHNSA-N
XLogP4.08
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461175
benzyl (2R,3R,5R)-5-methyl-2-(triethylsilyloxymethyl)-3-(3,3,3-trifluoro-2-oxopropyl)pyrrolidine-1-carboxylate
CID 163872835
1-O-benzyl 2-O-methyl (3aR,7aR)-3a-hydroxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 12166249
1-O-benzyl 2-O-methyl (2S,3aR,7aR)-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
CID 71517961
1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-hydroxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
CID 71518130
1-O-benzyl 2-O-methyl (2S,3aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,8,8a-tetrahydro-2H-oxepino[4,3-b]pyrrole-1,2-dicarboxylate
CID 71518132
1-O-benzyl 2-O-methyl (2S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-1,2-dicarboxylate
CID 71518133
2-O-benzyl 3-O-methyl (4Z)-4-ethylidene-3,6-dimethyl-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-2,3-dicarboxylate
CID 101737727
benzyl (2S)-1-[7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3-dioxooctanoyl]pyrrolidine-2-carboxylate
CID 134917530
1-O-benzyl 2-O-methyl (2S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,3,8,8a-tetrahydrooxepino[4,3-b]pyrrole-1,2-dicarboxylate
CID 162397226
1-O-benzyl 2-O-methyl (2S,3aR,7S,7aS)-6-oxo-7-pent-4-enyl-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate
CID 11811398
trans-1-benzyloxycarbonyl-4-t-butyldimethylsilyloxy-L-proline methyl ester
CID 10069170

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate (CID 71518131) is 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H]2C(=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
The InChIKey is XZXIOIXHJMXCIX-MMKMLUHNSA-N. The full InChI is InChI=1S/C24H33NO6Si/c1-24(2,3)32(5,6)31-20-13-12-19(26)17-14-18(22(27)29-4)25(21(17)20)23(28)30-15-16-10-8-7-9-11-16/h7-13,17-18,20-21H,14-15H2,1-6H3/t17-,18-,20+,21-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate has a molecular weight of 459.62 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-oxo-3,3a,7,7a-tetrahydro-2H-indole-1,2-dicarboxylate is sourced from PubChem (CID 71518131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).