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

C24H30Cl3F3N2O9SSi — CID 58925978

IUPAC2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OC)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C2=O
InChIInChI=1S/C24H30Cl3F3N2O9SSi/c1-22(2,3)43(6,7)41-20-16-8-13(40-42(35,36)24(28,29)30)11-31(16)19(33)14-9-17(37-4)18(38-5)10-15(14)32(20)21(34)39-12-23(25,26)27/h9-11,16,20H,8,12H2,1-7H3/t16-,20-/m0/s1
InChIKeyRMHBPMBQFBXKRN-JXFKEZNVSA-N
MW714.01 g/mol
LogP6.30
Rot. Bonds7

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

2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58925978) has the molecular formula C24H30Cl3F3N2O9SSi and a molecular weight of 714.01 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID58925978
Molecular FormulaC24H30Cl3F3N2O9SSi
Molecular Weight714.01 g/mol
Exact Mass712.05
IUPAC Name2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OC)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C2=O
InChIInChI=1S/C24H30Cl3F3N2O9SSi/c1-22(2,3)43(6,7)41-20-16-8-13(40-42(35,36)24(28,29)30)11-31(16)19(33)14-9-17(37-4)18(38-5)10-15(14)32(20)21(34)39-12-23(25,26)27/h9-11,16,20H,8,12H2,1-7H3/t16-,20-/m0/s1
InChIKeyRMHBPMBQFBXKRN-JXFKEZNVSA-N
XLogP6.30
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.01
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58925978) is 2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-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]1CC(OS(=O)(=O)C(F)(F)F)=CN1C2=O.
What is the InChIKey of 2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is RMHBPMBQFBXKRN-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H30Cl3F3N2O9SSi/c1-22(2,3)43(6,7)41-20-16-8-13(40-42(35,36)24(28,29)30)11-31(16)19(33)14-9-17(37-4)18(38-5)10-15(14)32(20)21(34)39-12-23(25,26)27/h9-11,16,20H,8,12H2,1-7H3/t16-,20-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 714.01 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58925978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).