2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C25H35Cl3N2O8Si — CID 58925969

About 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58925969) has the molecular formula C25H35Cl3N2O8Si and a molecular weight of 626.01 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 58925969
• Molecular Formula: C25H35Cl3N2O8Si
• Molecular Weight: 626.01 g/mol
• Exact Mass: 624.12
• IUPAC Name: 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OC)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](OC(C)=O)CN1C2=O
• InChI: InChI=1S/C25H35Cl3N2O8Si/c1-14(31)37-15-9-18-22(38-39(7,8)24(2,3)4)30(23(33)36-13-25(26,27)28)17-11-20(35-6)19(34-5)10-16(17)21(32)29(18)12-15/h10-11,15,18,22H,9,12-13H2,1-8H3/t15-,18+,22+/m1/s1
• InChIKey: MMRUZNVDCCHEOW-QRFQSNJMSA-N
• XLogP: 5.52
• TPSA: 103.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.01
LogP ≤ 5	5.52
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'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58925969) is 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OC)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](OC(C)=O)CN1C2=O.

What is the InChIKey of 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is MMRUZNVDCCHEOW-QRFQSNJMSA-N. The full InChI is InChI=1S/C25H35Cl3N2O8Si/c1-14(31)37-15-9-18-22(38-39(7,8)24(2,3)4)30(23(33)36-13-25(26,27)28)17-11-20(35-6)19(34-5)10-16(17)21(32)29(18)12-15/h10-11,15,18,22H,9,12-13H2,1-8H3/t15-,18+,22+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2,2,2-trichloroethyl (6S,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 626.01 g/mol, XLogP of 5.52, 6 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,6aS,8R)-8-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58925969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).