(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one

C12H16O — CID 11217553

IUPAC(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one
SMILESO=C1CCC[C@H]2[C@@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C12H16O/c13-11-3-1-2-10-8-4-6-9(7-5-8)12(10)11/h4,6,8-10,12H,1-3,5,7H2/t8-,9+,10-,12+/m1/s1
InChIKeyJYNUEKHIJHFMJO-KLBPJQLPSA-N
MW176.26 g/mol
LogP2.57
Rot. Bonds

About (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one

(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one (PubChem CID 11217553) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one.

Molecular Properties

Compound Name(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one
PubChem CID11217553
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one
SMILESO=C1CCC[C@H]2[C@@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C12H16O/c13-11-3-1-2-10-8-4-6-9(7-5-8)12(10)11/h4,6,8-10,12H,1-3,5,7H2/t8-,9+,10-,12+/m1/s1
InChIKeyJYNUEKHIJHFMJO-KLBPJQLPSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one?
The IUPAC name of (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one (CID 11217553) is (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one.
What is the SMILES notation for (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one?
The canonical SMILES for (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one is O=C1CCC[C@H]2[C@@H]1[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one?
The InChIKey is JYNUEKHIJHFMJO-KLBPJQLPSA-N. The full InChI is InChI=1S/C12H16O/c13-11-3-1-2-10-8-4-6-9(7-5-8)12(10)11/h4,6,8-10,12H,1-3,5,7H2/t8-,9+,10-,12+/m1/s1.
What are the key properties of (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one?
(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one has a molecular weight of 176.26 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one is sourced from PubChem (CID 11217553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).