(1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one

C13H18O2 — CID 101369948

IUPAC(1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
SMILESCC1(C)C(=O)[C@H]2CCCC[C@@]23C=C[C@@H]1O3
InChIInChI=1S/C13H18O2/c1-12(2)10-6-8-13(15-10)7-4-3-5-9(13)11(12)14/h6,8-10H,3-5,7H2,1-2H3/t9-,10+,13-/m1/s1
InChIKeyJWQLCYVNXVVSOS-GBIKHYSHSA-N
MW206.28 g/mol
LogP2.48
Rot. Bonds

About (1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one

(1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one (PubChem CID 101369948) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one.

Molecular Properties

Compound Name(1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
PubChem CID101369948
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
SMILESCC1(C)C(=O)[C@H]2CCCC[C@@]23C=C[C@@H]1O3
InChIInChI=1S/C13H18O2/c1-12(2)10-6-8-13(15-10)7-4-3-5-9(13)11(12)14/h6,8-10H,3-5,7H2,1-2H3/t9-,10+,13-/m1/s1
InChIKeyJWQLCYVNXVVSOS-GBIKHYSHSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
The IUPAC name of (1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one (CID 101369948) is (1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one.
What is the SMILES notation for (1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
The canonical SMILES for (1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one is CC1(C)C(=O)[C@H]2CCCC[C@@]23C=C[C@@H]1O3.
What is the InChIKey of (1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
The InChIKey is JWQLCYVNXVVSOS-GBIKHYSHSA-N. The full InChI is InChI=1S/C13H18O2/c1-12(2)10-6-8-13(15-10)7-4-3-5-9(13)11(12)14/h6,8-10H,3-5,7H2,1-2H3/t9-,10+,13-/m1/s1.
What are the key properties of (1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
(1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one has a molecular weight of 206.28 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,9S)-8,8-dimethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one is sourced from PubChem (CID 101369948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).