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

C25H23NO6 — CID 6576981

IUPACethyl (1R,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.4.0.02,6]tridec-6-ene-2-carboxylate
SMILESCCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCCC[C@@H]31)C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C25H23NO6/c1-2-30-24(29)25-18-14-9-15-31-23(18)32-21(16-10-5-3-6-11-16)19(25)20(27)22(28)26(25)17-12-7-4-8-13-17/h3-8,10-13,18,23H,2,9,14-15H2,1H3/t18-,23+,25+/m0/s1
InChIKeySQDQHAHNHIOMCY-XYURVEJXSA-N
MW433.46 g/mol
LogP3.10
Rot. Bonds4

About 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

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 (PubChem CID 6576981) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (1R,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.4.0.02,6]tridec-6-ene-2-carboxylate
PubChem CID6576981
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Nameethyl (1R,2R,9R)-4,5-dioxo-3,7-diphenyl-8,10-dioxa-3-azatricyclo[7.4.0.02,6]tridec-6-ene-2-carboxylate
SMILESCCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCCC[C@@H]31)C(=O)C(=O)N2c1ccccc1
InChIInChI=1S/C25H23NO6/c1-2-30-24(29)25-18-14-9-15-31-23(18)32-21(16-10-5-3-6-11-16)19(25)20(27)22(28)26(25)17-12-7-4-8-13-17/h3-8,10-13,18,23H,2,9,14-15H2,1H3/t18-,23+,25+/m0/s1
InChIKeySQDQHAHNHIOMCY-XYURVEJXSA-N
XLogP3.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 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 1-(oxolan-2-ylmethyl)-4-phenylpiperidine-4-carboxylate
CID 11971870
ethyl (2R,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868336
ethyl (2S,3R)-3-methyl-4,5-dioxo-1,2-diphenylpyrrolidine-3-carboxylate
CID 14868335
ethyl 7-benzoyl-2,4-dioxo-3,6-diphenyl-1,3-diazabicyclo[3.2.0]hept-6-ene-5-carboxylate
CID 71696740
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
ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
CID 102068340

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3OCCC[C@@H]31)C(=O)C(=O)N2c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SQDQHAHNHIOMCY-XYURVEJXSA-N. The full InChI is InChI=1S/C25H23NO6/c1-2-30-24(29)25-18-14-9-15-31-23(18)32-21(16-10-5-3-6-11-16)19(25)20(27)22(28)26(25)17-12-7-4-8-13-17/h3-8,10-13,18,23H,2,9,14-15H2,1H3/t18-,23+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6576981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).