(1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one

C13H18O2 — CID 101429495

IUPAC(1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one
SMILESCC1(C)C2=C(CCC2)[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C13H18O2/c1-13(2)9-5-3-4-8(9)12-10(14)6-7-11(13)15-12/h11-12H,3-7H2,1-2H3/t11-,12-/m1/s1
InChIKeyOYQNBCAPYPQDCG-VXGBXAGGSA-N
MW206.28 g/mol
LogP2.62
Rot. Bonds

About (1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one

(1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one (PubChem CID 101429495) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one.

Molecular Properties

Compound Name(1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one
PubChem CID101429495
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one
SMILESCC1(C)C2=C(CCC2)[C@H]2O[C@@H]1CCC2=O
InChIInChI=1S/C13H18O2/c1-13(2)9-5-3-4-8(9)12-10(14)6-7-11(13)15-12/h11-12H,3-7H2,1-2H3/t11-,12-/m1/s1
InChIKeyOYQNBCAPYPQDCG-VXGBXAGGSA-N
XLogP2.62
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 ≤ 52.62
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,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one?
The IUPAC name of (1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one (CID 101429495) is (1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one.
What is the SMILES notation for (1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one?
The canonical SMILES for (1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one is CC1(C)C2=C(CCC2)[C@H]2O[C@@H]1CCC2=O.
What is the InChIKey of (1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one?
The InChIKey is OYQNBCAPYPQDCG-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2)9-5-3-4-8(9)12-10(14)6-7-11(13)15-12/h11-12H,3-7H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one?
(1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one has a molecular weight of 206.28 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-7,7-dimethyl-12-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-11-one is sourced from PubChem (CID 101429495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).