prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C25H31Cl3N2O8 — CID 11103931

About prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 11103931) has the molecular formula C25H31Cl3N2O8 and a molecular weight of 593.89 g/mol. Its IUPAC name is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 11103931
• Molecular Formula: C25H31Cl3N2O8
• Molecular Weight: 593.89 g/mol
• Exact Mass: 592.11
• IUPAC Name: prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCCCC(=O)OCC(Cl)(Cl)Cl)c(OC)cc2C(=O)N2CCC[C@H]2C1O
• InChI: InChI=1S/C25H31Cl3N2O8/c1-3-11-37-24(34)30-18-14-20(36-12-6-4-5-9-21(31)38-15-25(26,27)28)19(35-2)13-16(18)22(32)29-10-7-8-17(29)23(30)33/h3,13-14,17,23,33H,1,4-12,15H2,2H3/t17-,23?/m0/s1
• InChIKey: TZSQNMPLXSMOEN-NVHKAFQKSA-N
• XLogP: 4.61
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.89
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 11103931) is prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCCCC(=O)OCC(Cl)(Cl)Cl)c(OC)cc2C(=O)N2CCC[C@H]2C1O.

What is the InChIKey of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is TZSQNMPLXSMOEN-NVHKAFQKSA-N. The full InChI is InChI=1S/C25H31Cl3N2O8/c1-3-11-37-24(34)30-18-14-20(36-12-6-4-5-9-21(31)38-15-25(26,27)28)19(35-2)13-16(18)22(32)29-10-7-8-17(29)23(30)33/h3,13-14,17,23,33H,1,4-12,15H2,2H3/t17-,23?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 593.89 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 11103931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).