2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C19H19Cl3N2O8 — CID 87098719

IUPAC2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OC)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1C[C@@H](C(=O)C=O)CN1C2=O
InChIInChI=1S/C19H19Cl3N2O8/c1-30-14-4-10-11(5-15(14)31-2)24(18(29)32-8-19(20,21)22)17(28)12-3-9(13(26)7-25)6-23(12)16(10)27/h4-5,7,9,12,17,28H,3,6,8H2,1-2H3/t9-,12+,17+/m1/s1
InChIKeyHUFDCIJOISUMLB-ZPQPFTAQSA-N
MW509.73 g/mol
LogP1.95
Rot. Bonds5

About 2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 87098719) has the molecular formula C19H19Cl3N2O8 and a molecular weight of 509.73 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID87098719
Molecular FormulaC19H19Cl3N2O8
Molecular Weight509.73 g/mol
Exact Mass508.02
IUPAC Name2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESCOc1cc2c(cc1OC)N(C(=O)OCC(Cl)(Cl)Cl)[C@@H](O)[C@@H]1C[C@@H](C(=O)C=O)CN1C2=O
InChIInChI=1S/C19H19Cl3N2O8/c1-30-14-4-10-11(5-15(14)31-2)24(18(29)32-8-19(20,21)22)17(28)12-3-9(13(26)7-25)6-23(12)16(10)27/h4-5,7,9,12,17,28H,3,6,8H2,1-2H3/t9-,12+,17+/m1/s1
InChIKeyHUFDCIJOISUMLB-ZPQPFTAQSA-N
XLogP1.95
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.73
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-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)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 87098719) is 2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-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)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-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)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-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)[C@@H]1C[C@@H](C(=O)C=O)CN1C2=O.
What is the InChIKey of 2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is HUFDCIJOISUMLB-ZPQPFTAQSA-N. The full InChI is InChI=1S/C19H19Cl3N2O8/c1-30-14-4-10-11(5-15(14)31-2)24(18(29)32-8-19(20,21)22)17(28)12-3-9(13(26)7-25)6-23(12)16(10)27/h4-5,7,9,12,17,28H,3,6,8H2,1-2H3/t9-,12+,17+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 509.73 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6S,6aS,8R)-6-hydroxy-2,3-dimethoxy-8-oxaldehydoyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 87098719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).