[(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate

C20H19BrO2 — CID 139057155

IUPAC[(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate
SMILESC=C1[C@H]2CC[C@@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrO2/c1-10-13-6-7-14(10)18-16-9-8-15(17(13)18)19(16)23-20(22)11-2-4-12(21)5-3-11/h2-5,8-9,13-19H,1,6-7H2/t13-,14+,15+,16-,17-,18+,19?
InChIKeyHBEQLGPMWIHICA-CLEHKZJXSA-N
MW371.27 g/mol
LogP4.62
Rot. Bonds2

About [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate

[(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate (PubChem CID 139057155) has the molecular formula C20H19BrO2 and a molecular weight of 371.27 g/mol. Its IUPAC name is [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate
PubChem CID139057155
Molecular FormulaC20H19BrO2
Molecular Weight371.27 g/mol
Exact Mass370.06
IUPAC Name[(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate
SMILESC=C1[C@H]2CC[C@@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrO2/c1-10-13-6-7-14(10)18-16-9-8-15(17(13)18)19(16)23-20(22)11-2-4-12(21)5-3-11/h2-5,8-9,13-19H,1,6-7H2/t13-,14+,15+,16-,17-,18+,19?
InChIKeyHBEQLGPMWIHICA-CLEHKZJXSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate?
The IUPAC name of [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate (CID 139057155) is [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate.
What is the SMILES notation for [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate?
The canonical SMILES for [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate is C=C1[C@H]2CC[C@@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate?
The InChIKey is HBEQLGPMWIHICA-CLEHKZJXSA-N. The full InChI is InChI=1S/C20H19BrO2/c1-10-13-6-7-14(10)18-16-9-8-15(17(13)18)19(16)23-20(22)11-2-4-12(21)5-3-11/h2-5,8-9,13-19H,1,6-7H2/t13-,14+,15+,16-,17-,18+,19?.
What are the key properties of [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate?
[(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate has a molecular weight of 371.27 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate is sourced from PubChem (CID 139057155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).