9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one

C12H12O2 — CID 85376016

IUPAC9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one
SMILESCC12C=CC3(CCC#CC(=O)C3C1)O2
InChIInChI=1S/C12H12O2/c1-11-6-7-12(14-11)5-3-2-4-10(13)9(12)8-11/h6-7,9H,3,5,8H2,1H3
InChIKeyOYZVAMXXGWPFAJ-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.46
Rot. Bonds

About 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one

9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one (PubChem CID 85376016) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one.

Molecular Properties

Compound Name9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one
PubChem CID85376016
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one
SMILESCC12C=CC3(CCC#CC(=O)C3C1)O2
InChIInChI=1S/C12H12O2/c1-11-6-7-12(14-11)5-3-2-4-10(13)9(12)8-11/h6-7,9H,3,5,8H2,1H3
InChIKeyOYZVAMXXGWPFAJ-UHFFFAOYSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,7E,11R,12R)-8,11,12-trimethylbicyclo[9.3.1]pentadec-7-en-3-yn-2-one
CID 11065120
(1S,5S,6R,10S)-13-oxatetracyclo[8.2.1.01,5.06,10]tridec-11-ene-4,7-dione
CID 98481869
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
3,3-dimethyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one
CID 101031682
(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 6560191
(1S,2R,6S,7R)-2,6-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 91586790
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
(3'aR,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydroindene]-1'-one
CID 15896740
1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
CID 58609523
2-[(1R,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 130958351
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione
CID 172588066

Frequently Asked Questions

What is the IUPAC name of 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one?
The IUPAC name of 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one (CID 85376016) is 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one.
What is the SMILES notation for 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one?
The canonical SMILES for 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one is CC12C=CC3(CCC#CC(=O)C3C1)O2.
What is the InChIKey of 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one?
The InChIKey is OYZVAMXXGWPFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-11-6-7-12(14-11)5-3-2-4-10(13)9(12)8-11/h6-7,9H,3,5,8H2,1H3.
What are the key properties of 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one?
9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one has a molecular weight of 188.23 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-12-oxatricyclo[7.2.1.01,7]dodec-10-en-4-yn-6-one is sourced from PubChem (CID 85376016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).