ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate

C16H20O5 — CID 134877980

IUPACethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=CC2C(OC(C)=O)=CC1(C)C(=O)C2(C)C
InChIInChI=1S/C16H20O5/c1-6-20-13(18)11-7-10-12(21-9(2)17)8-16(11,5)14(19)15(10,3)4/h7-8,10H,6H2,1-5H3
InChIKeyWLLXXKRTDHJILR-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.17
Rot. Bonds3

About ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate

ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate (PubChem CID 134877980) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
PubChem CID134877980
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Nameethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=CC2C(OC(C)=O)=CC1(C)C(=O)C2(C)C
InChIInChI=1S/C16H20O5/c1-6-20-13(18)11-7-10-12(21-9(2)17)8-16(11,5)14(19)15(10,3)4/h7-8,10H,6H2,1-5H3
InChIKeyWLLXXKRTDHJILR-UHFFFAOYSA-N
XLogP2.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate 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

Sarcostolide F
CID 24970506
Cespitularin K
CID 16083137
Sarcostolide G
CID 24970509
Triptoquinonide
CID 330544
Cespihypotin R
CID 25178793
methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71546929
[(5Z,8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-trien-11-yl] acetate
CID 71770419
Acremeremophilane D
CID 132520156
methyl (1R,5S,6R)-1,5,6-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,6,7-tetrahydro-2H-naphthalene-1-carboxylate
CID 156012801
Triptoquinide
CID 15762010
Methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate
CID 134140622
[(4S,5S,6S)-4-methyl-5-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-4-(4-methylpent-3-enyl)-7-oxo-6-(2-oxopropyl)cyclohepten-1-yl]methyl cyclohexanecarboxylate
CID 171342042

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate (CID 134877980) is ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate is CCOC(=O)C1=CC2C(OC(C)=O)=CC1(C)C(=O)C2(C)C.
What is the InChIKey of ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The InChIKey is WLLXXKRTDHJILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-6-20-13(18)11-7-10-12(21-9(2)17)8-16(11,5)14(19)15(10,3)4/h7-8,10H,6H2,1-5H3.
What are the key properties of ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate is sourced from PubChem (CID 134877980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).