ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate

C24H21NO6 — CID 10812012

IUPACethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate
SMILESCCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCC[C@H]31)C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C24H21NO6/c1-2-29-23(28)24-17-13-14-30-22(17)31-20(15-9-5-3-6-10-15)18(24)19(26)21(27)25(24)16-11-7-4-8-12-16/h3-12,17,22H,2,13-14H2,1H3/t17-,22-,24-/m1/s1
InChIKeyNCKRCHABFMUZQA-CUHUQNRHSA-N
MW419.43 g/mol
LogP2.71
Rot. Bonds4

About ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate

ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate (PubChem CID 10812012) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate
PubChem CID10812012
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Nameethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate
SMILESCCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCC[C@H]31)C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C24H21NO6/c1-2-29-23(28)24-17-13-14-30-22(17)31-20(15-9-5-3-6-10-15)18(24)19(26)21(27)25(24)16-11-7-4-8-12-16/h3-12,17,22H,2,13-14H2,1H3/t17-,22-,24-/m1/s1
InChIKeyNCKRCHABFMUZQA-CUHUQNRHSA-N
XLogP2.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.4.0.02,6]tridec-6-ene-2-carboxylate
CID 6576981
ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate
CID 98336235
ethyl (6R,7aR)-6-ethoxy-2,3-dioxo-1,4-diphenyl-6,7-dihydropyrano[4,3-b]pyrrole-7a-carboxylate
CID 10938724
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
CID 91741060
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-4-oxo-1-phenylazetidine-2-carboxylate
CID 141489997
ethyl 3-bromo-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 2891433
diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate
CID 102053958
ethyl (3aS,7aS)-7-oxo-5-phenyl-3,3a,6,7a-tetrahydro-2H-furo[2,3-c]pyridine-4-carboxylate
CID 1234141
ethyl (2S,3E)-3-[(2-chlorophenyl)hydrazinylidene]-2-methyl-4,5-dioxo-1-phenylpyrrolidine-2-carboxylate
CID 7410040

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate (CID 10812012) is ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate is CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCC[C@H]31)C(=O)C(=O)N2c1ccccc1.
What is the InChIKey of ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate?
The InChIKey is NCKRCHABFMUZQA-CUHUQNRHSA-N. The full InChI is InChI=1S/C24H21NO6/c1-2-29-23(28)24-17-13-14-30-22(17)31-20(15-9-5-3-6-10-15)18(24)19(26)21(27)25(24)16-11-7-4-8-12-16/h3-12,17,22H,2,13-14H2,1H3/t17-,22-,24-/m1/s1.
What are the key properties of ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate?
ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.3.0.02,6]dodec-6-ene-2-carboxylate is sourced from PubChem (CID 10812012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).