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

C24H33NO7Si — CID 10648233

IUPAC7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-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[Si](C)(C)C)[C@@H](C)C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO7Si/c1-15-11-19-24(17(12-20(26)31-24)21(15)32-33(3,4)5)13-18(22(27)29-2)25(19)23(28)30-14-16-9-7-6-8-10-16/h6-10,15,17-19,21H,11-14H2,1-5H3/t15-,17+,18-,19+,21+,24+/m0/s1
InChIKeyQDHZXKPASXMYEH-UOHNPMNASA-N
MW475.61 g/mol
LogP3.50
Rot. Bonds5

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

7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate (PubChem CID 10648233) has the molecular formula C24H33NO7Si and a molecular weight of 475.61 g/mol. Its IUPAC name is 7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-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,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
PubChem CID10648233
Molecular FormulaC24H33NO7Si
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Name7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-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[Si](C)(C)C)[C@@H](C)C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H33NO7Si/c1-15-11-19-24(17(12-20(26)31-24)21(15)32-33(3,4)5)13-18(22(27)29-2)25(19)23(28)30-14-16-9-7-6-8-10-16/h6-10,15,17-19,21H,11-14H2,1-5H3/t15-,17+,18-,19+,21+,24+/m0/s1
InChIKeyQDHZXKPASXMYEH-UOHNPMNASA-N
XLogP3.50
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.50
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 7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate with MolForge

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Related Compounds

benzyl (3aS,4R,5R,5aR,8aR,8bR)-2-oxo-4-prop-2-enyl-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 10940892
benzyl (1S,3aS,4R,5R,5aR,8aR,8bS)-4-ethenyl-1-methyl-2-oxo-5-[4-tri(propan-2-yl)silyloxybutyl]-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 11734586
6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
CID 5461364
3-O-benzyl 4-O-methyl (1aR,2aR,4S,5aR,6R,6aS)-5a-hydroxy-6-(2-hydroxyethyl)-2,2a,4,5,6,6a-hexahydro-1aH-oxireno[2,3-f]indole-3,4-dicarboxylate
CID 5461368
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
3-O-benzyl 4-O-methyl (1aS,4S,5aR,6R,6aR)-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 5461371
11-O-benzyl 12-O-methyl (1R,5R,10R,12S)-3-oxo-2,7-dioxa-11-azatetracyclo[8.3.0.01,5.06,8]tridecane-11,12-dicarboxylate
CID 5461372
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
7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-5-propyl-3a,5,6,6a,8,9-hexahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate
CID 5461375
7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
CID 5461376
6-O-benzyl 7-O-methyl (3aS,5aR,7S,8aR,8bR)-8a-(oxan-2-yloxy)-2,4-dioxo-3a,5,5a,7,8,8b-hexahydro-1H-furo[3,2-e]indole-6,7-dicarboxylate
CID 5461379
6-O-benzyl 7-O-methyl (3aS,4R,5aR,7S,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-8a-(oxan-2-yloxy)-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
CID 5461383

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-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,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate (CID 10648233) is 7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-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,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-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,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-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[Si](C)(C)C)[C@@H](C)C[C@H]3N1C(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The InChIKey is QDHZXKPASXMYEH-UOHNPMNASA-N. The full InChI is InChI=1S/C24H33NO7Si/c1-15-11-19-24(17(12-20(26)31-24)21(15)32-33(3,4)5)13-18(22(27)29-2)25(19)23(28)30-14-16-9-7-6-8-10-16/h6-10,15,17-19,21H,11-14H2,1-5H3/t15-,17+,18-,19+,21+,24+/m0/s1.
What are the key properties of 7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate has a molecular weight of 475.61 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 8-O-methyl (3aR,4R,5S,6aR,8S,9aR)-5-methyl-2-oxo-4-trimethylsilyloxy-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate is sourced from PubChem (CID 10648233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).