[(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate

C19H20O3 — CID 11055549

IUPAC[(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate
SMILESO=C(O[C@H]1CC=C[C@@H]2C[C@@H]3CCC(=O)[C@@]21C3)c1ccccc1
InChIInChI=1S/C19H20O3/c20-16-10-9-13-11-15-7-4-8-17(19(15,16)12-13)22-18(21)14-5-2-1-3-6-14/h1-7,13,15,17H,8-12H2/t13-,15+,17-,19+/m0/s1
InChIKeyHYIVPEKDDVYCIJ-OIWLHUINSA-N
MW296.37 g/mol
LogP3.55
Rot. Bonds2

About [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate

[(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate (PubChem CID 11055549) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate
PubChem CID11055549
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name[(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate
SMILESO=C(O[C@H]1CC=C[C@@H]2C[C@@H]3CCC(=O)[C@@]21C3)c1ccccc1
InChIInChI=1S/C19H20O3/c20-16-10-9-13-11-15-7-4-8-17(19(15,16)12-13)22-18(21)14-5-2-1-3-6-14/h1-7,13,15,17H,8-12H2/t13-,15+,17-,19+/m0/s1
InChIKeyHYIVPEKDDVYCIJ-OIWLHUINSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate with MolForge

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Related Compounds

[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
(4-oxocycloheptyl) benzoate
CID 24971560
[(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate
CID 139118304
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(2R)-2-[(1S,2S)-1,2-dibenzoyloxy-3-iminopropyl]-2-hydroxycyclopropyl] benzoate
CID 163425164
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(3R,3aS,5aS,6R,9aS,9bR)-6-bromo-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] benzoate
CID 125030611
1-adamantyl benzoate
CID 2753105
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate?
The IUPAC name of [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate (CID 11055549) is [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate.
What is the SMILES notation for [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate?
The canonical SMILES for [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate is O=C(O[C@H]1CC=C[C@@H]2C[C@@H]3CCC(=O)[C@@]21C3)c1ccccc1.
What is the InChIKey of [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate?
The InChIKey is HYIVPEKDDVYCIJ-OIWLHUINSA-N. The full InChI is InChI=1S/C19H20O3/c20-16-10-9-13-11-15-7-4-8-17(19(15,16)12-13)22-18(21)14-5-2-1-3-6-14/h1-7,13,15,17H,8-12H2/t13-,15+,17-,19+/m0/s1.
What are the key properties of [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate?
[(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate has a molecular weight of 296.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,8S)-11-oxo-2-tricyclo[6.3.1.01,6]dodec-4-enyl] benzoate is sourced from PubChem (CID 11055549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).