(1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one

C15H15NO3 — CID 10825031

IUPAC(1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one
SMILESO=C1OC[C@H](c2ccccc2)N2O[C@@H]3C=CC[C@@H]3[C@@H]12
InChIInChI=1S/C15H15NO3/c17-15-14-11-7-4-8-13(11)19-16(14)12(9-18-15)10-5-2-1-3-6-10/h1-6,8,11-14H,7,9H2/t11-,12+,13+,14-/m0/s1
InChIKeyAOQQXCZRYGXXNE-DGAVXFQQSA-N
MW257.29 g/mol
LogP1.85
Rot. Bonds1

About (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one

(1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one (PubChem CID 10825031) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one.

Molecular Properties

Compound Name(1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one
PubChem CID10825031
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one
SMILESO=C1OC[C@H](c2ccccc2)N2O[C@@H]3C=CC[C@@H]3[C@@H]12
InChIInChI=1S/C15H15NO3/c17-15-14-11-7-4-8-13(11)19-16(14)12(9-18-15)10-5-2-1-3-6-10/h1-6,8,11-14H,7,9H2/t11-,12+,13+,14-/m0/s1
InChIKeyAOQQXCZRYGXXNE-DGAVXFQQSA-N
XLogP1.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one?
The IUPAC name of (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one (CID 10825031) is (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one.
What is the SMILES notation for (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one?
The canonical SMILES for (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one is O=C1OC[C@H](c2ccccc2)N2O[C@@H]3C=CC[C@@H]3[C@@H]12.
What is the InChIKey of (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one?
The InChIKey is AOQQXCZRYGXXNE-DGAVXFQQSA-N. The full InChI is InChI=1S/C15H15NO3/c17-15-14-11-7-4-8-13(11)19-16(14)12(9-18-15)10-5-2-1-3-6-10/h1-6,8,11-14H,7,9H2/t11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one?
(1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one has a molecular weight of 257.29 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,9S)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodec-4-en-12-one is sourced from PubChem (CID 10825031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).