(1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one

C14H22O2 — CID 100948845

IUPAC(1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one
SMILESCC1(C)/C=C/C(=O)CC[C@H]2O[C@@]2(C)CCC1
InChIInChI=1S/C14H22O2/c1-13(2)8-4-9-14(3)12(16-14)6-5-11(15)7-10-13/h7,10,12H,4-6,8-9H2,1-3H3/b10-7+/t12-,14+/m1/s1
InChIKeyRUDQCXIBOPSRCQ-UNZKQPITSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds

About (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one

(1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one (PubChem CID 100948845) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one.

Molecular Properties

Compound Name(1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one
PubChem CID100948845
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one
SMILESCC1(C)/C=C/C(=O)CC[C@H]2O[C@@]2(C)CCC1
InChIInChI=1S/C14H22O2/c1-13(2)8-4-9-14(3)12(16-14)6-5-11(15)7-10-13/h7,10,12H,4-6,8-9H2,1-3H3/b10-7+/t12-,14+/m1/s1
InChIKeyRUDQCXIBOPSRCQ-UNZKQPITSA-N
XLogP3.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one?
The IUPAC name of (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one (CID 100948845) is (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one.
What is the SMILES notation for (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one?
The canonical SMILES for (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one is CC1(C)/C=C/C(=O)CC[C@H]2O[C@@]2(C)CCC1.
What is the InChIKey of (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one?
The InChIKey is RUDQCXIBOPSRCQ-UNZKQPITSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2)8-4-9-14(3)12(16-14)6-5-11(15)7-10-13/h7,10,12H,4-6,8-9H2,1-3H3/b10-7+/t12-,14+/m1/s1.
What are the key properties of (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one?
(1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one is sourced from PubChem (CID 100948845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).