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

C14H22O2 — CID 10013814

IUPAC(1S,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-/m0/s1
InChIKeyRUDQCXIBOPSRCQ-IOONSIDKSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds

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

(1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one (PubChem CID 10013814) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one.

Molecular Properties

Compound Name(1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one
PubChem CID10013814
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,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-/m0/s1
InChIKeyRUDQCXIBOPSRCQ-IOONSIDKSA-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'}

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

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Related Compounds

Germacrone 4,5-epoxide
CID 13922652
(1S,10S,E)-6,10-dimethyl-3-(propan-2-ylidene)-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 11637239
(1R,6E,10S)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 163003032
4,5-Epoxygermacrone
CID 13922654
(4S,5S)-(+)-Germacrone 4,5-epoxide
CID 13922653
(+)-Germacrone-4,5-epoxide
CID 73037839
(1R,6Z,10R)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 90471495
(1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one
CID 54580367
(1R,3S,14S)-6,10,14-trimethyl-3-(prop-1-en-2-yl)-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 54586240
Mikaniahumulene I
CID 100948845
2,2-Dimethyl-3-oxaspiro[5.5]undec-7-EN-9-one
CID 2836707
(1R,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 5472849

Frequently Asked Questions

What is the IUPAC name of (1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one?
The IUPAC name of (1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one (CID 10013814) is (1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one.
What is the SMILES notation for (1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one?
The canonical SMILES for (1S,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 (1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one?
The InChIKey is RUDQCXIBOPSRCQ-IOONSIDKSA-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-/m0/s1.
What are the key properties of (1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one?
(1S,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 (1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one is sourced from PubChem (CID 10013814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).