9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione

C20H28O4 — CID 14759830

IUPAC9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
SMILESCC1C(=O)OC2OC(=O)C3CCC(C4(C)CCCC(C)(C)C4)=C1C23
InChIInChI=1S/C20H28O4/c1-11-14-13(20(4)9-5-8-19(2,3)10-20)7-6-12-15(14)18(23-16(11)21)24-17(12)22/h11-12,15,18H,5-10H2,1-4H3
InChIKeyCITWWGQNJPHWFE-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.99
Rot. Bonds1

About 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione

9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione (PubChem CID 14759830) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione.

Molecular Properties

Compound Name9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
PubChem CID14759830
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
SMILESCC1C(=O)OC2OC(=O)C3CCC(C4(C)CCCC(C)(C)C4)=C1C23
InChIInChI=1S/C20H28O4/c1-11-14-13(20(4)9-5-8-19(2,3)10-20)7-6-12-15(14)18(23-16(11)21)24-17(12)22/h11-12,15,18H,5-10H2,1-4H3
InChIKeyCITWWGQNJPHWFE-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetrahydroaplysulphurin-1
CID 23247763
[(1S,3S,9R)-9-methyl-10-oxo-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodeca-4,6-dien-3-yl] acetate
CID 156020198
(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 10313837
Aplysulphurin 1
CID 44584597
[3-Oxo-8-(1,2,5,5-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 14164287
(1S,4S,9R,12S)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 101590143
(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 163045430
(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 71747582
methyl (2R)-2-[(3R,3aR,7aR)-3-hydroxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]propanoate
CID 10090191
(2R)-2-[(3R,3aR,7aR)-3-methoxy-5-[(1S)-1,3,3-trimethylcyclohexyl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-4-yl]propanoic acid
CID 10383259
(2R)-2-[(3R,3aR,7aR)-3-methoxy-1-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]propanoic acid
CID 12085496
(1S,3R,4R,9R,12R)-3-hydroxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
CID 14759833

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione?
The IUPAC name of 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione (CID 14759830) is 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione.
What is the SMILES notation for 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione?
The canonical SMILES for 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione is CC1C(=O)OC2OC(=O)C3CCC(C4(C)CCCC(C)(C)C4)=C1C23.
What is the InChIKey of 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione?
The InChIKey is CITWWGQNJPHWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-14-13(20(4)9-5-8-19(2,3)10-20)7-6-12-15(14)18(23-16(11)21)24-17(12)22/h11-12,15,18H,5-10H2,1-4H3.
What are the key properties of 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione?
9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione has a molecular weight of 332.44 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione is sourced from PubChem (CID 14759830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).