[(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate

C21H22O3 — CID 101386025

IUPAC[(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate
SMILESC[C@]12[C@@H]3C[C@@]1(C)[C@@H]1C[C@@H](OC(=O)c4ccccc4)[C@@]2(C=CC3=O)C1
InChIInChI=1S/C21H22O3/c1-19-12-15-16(22)8-9-21(20(15,19)2)11-14(19)10-17(21)24-18(23)13-6-4-3-5-7-13/h3-9,14-15,17H,10-12H2,1-2H3/t14-,15-,17-,19+,20+,21-/m1/s1
InChIKeyOOGISSPACBREAQ-IXQRCOMGSA-N
MW322.40 g/mol
LogP3.79
Rot. Bonds2

About [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate

[(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate (PubChem CID 101386025) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate
PubChem CID101386025
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name[(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate
SMILESC[C@]12[C@@H]3C[C@@]1(C)[C@@H]1C[C@@H](OC(=O)c4ccccc4)[C@@]2(C=CC3=O)C1
InChIInChI=1S/C21H22O3/c1-19-12-15-16(22)8-9-21(20(15,19)2)11-14(19)10-17(21)24-18(23)13-6-4-3-5-7-13/h3-9,14-15,17H,10-12H2,1-2H3/t14-,15-,17-,19+,20+,21-/m1/s1
InChIKeyOOGISSPACBREAQ-IXQRCOMGSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate?
The IUPAC name of [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate (CID 101386025) is [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate.
What is the SMILES notation for [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate?
The canonical SMILES for [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate is C[C@]12[C@@H]3C[C@@]1(C)[C@@H]1C[C@@H](OC(=O)c4ccccc4)[C@@]2(C=CC3=O)C1.
What is the InChIKey of [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate?
The InChIKey is OOGISSPACBREAQ-IXQRCOMGSA-N. The full InChI is InChI=1S/C21H22O3/c1-19-12-15-16(22)8-9-21(20(15,19)2)11-14(19)10-17(21)24-18(23)13-6-4-3-5-7-13/h3-9,14-15,17H,10-12H2,1-2H3/t14-,15-,17-,19+,20+,21-/m1/s1.
What are the key properties of [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate?
[(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate has a molecular weight of 322.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S,7S,11S)-5,11-dimethyl-8-oxo-2-tetracyclo[5.3.1.11,4.05,11]dodec-9-enyl] benzoate is sourced from PubChem (CID 101386025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).