2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C27H35Cl3N2O8Si — CID 71250207

About 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 71250207) has the molecular formula C27H35Cl3N2O8Si and a molecular weight of 650.03 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 71250207
• Molecular Formula: C27H35Cl3N2O8Si
• Molecular Weight: 650.03 g/mol
• Exact Mass: 648.12
• IUPAC Name: 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COC(=O)/C=C/C1=CN2C(=O)c3cc(OC)c(OC)cc3N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C1
• InChI: InChI=1S/C27H35Cl3N2O8Si/c1-26(2,3)41(7,8)40-24-19-11-16(9-10-22(33)38-6)14-31(19)23(34)17-12-20(36-4)21(37-5)13-18(17)32(24)25(35)39-15-27(28,29)30/h9-10,12-14,19,24H,11,15H2,1-8H3/b10-9+/t19-,24+/m1/s1
• InChIKey: GTDQBQLPNJJLLN-UXQSZXOQSA-N
• XLogP: 6.21
• TPSA: 103.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.03
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 71250207) is 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COC(=O)/C=C/C1=CN2C(=O)c3cc(OC)c(OC)cc3N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C1.

What is the InChIKey of 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is GTDQBQLPNJJLLN-UXQSZXOQSA-N. The full InChI is InChI=1S/C27H35Cl3N2O8Si/c1-26(2,3)41(7,8)40-24-19-11-16(9-10-22(33)38-6)14-31(19)23(34)17-12-20(36-4)21(37-5)13-18(17)32(24)25(35)39-15-27(28,29)30/h9-10,12-14,19,24H,11,15H2,1-8H3/b10-9+/t19-,24+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 650.03 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-8-[(E)-3-methoxy-3-oxoprop-1-enyl]-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 71250207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).