ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate

C13H16O5 — CID 164685822

IUPACethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
SMILESCCOC(=O)C1=C(C)C2OC1(C)C=C(OC)C2=O
InChIInChI=1S/C13H16O5/c1-5-17-12(15)9-7(2)11-10(14)8(16-4)6-13(9,3)18-11/h6,11H,5H2,1-4H3
InChIKeyGLMWARADRXQXGQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.14
Rot. Bonds3

About ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate

ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate (PubChem CID 164685822) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
PubChem CID164685822
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
SMILESCCOC(=O)C1=C(C)C2OC1(C)C=C(OC)C2=O
InChIInChI=1S/C13H16O5/c1-5-17-12(15)9-7(2)11-10(14)8(16-4)6-13(9,3)18-11/h6,11H,5H2,1-4H3
InChIKeyGLMWARADRXQXGQ-UHFFFAOYSA-N
XLogP1.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-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

Butopyronoxyl
CID 10760
Methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 2763379
2,5-Cyclohexadiene-1,4-dione, 2-((acetyloxy)methyl)-3,5-dimethoxy-
CID 148389
6-Acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 78091021
Ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
CID 102311065
Methyl 2-hexoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 11265596
Dimethyl 3-methoxy-1-methyl-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
CID 102311064
dimethyl (1S,5S)-4-oxo-8-oxabicyclo[3.2.1]octa-2,6-diene-6,7-dicarboxylate
CID 135080689
dimethyl (Z)-2-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enedioate
CID 146018832
Methyl 3-methoxy-6,9-dimethyl-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 15470692
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane
CID 18997487
tert-butyl 2-[(4S)-4-ethyl-3-oxooxolan-2-ylidene]acetate
CID 69238843

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
The IUPAC name of ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate (CID 164685822) is ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
The canonical SMILES for ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate is CCOC(=O)C1=C(C)C2OC1(C)C=C(OC)C2=O.
What is the InChIKey of ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
The InChIKey is GLMWARADRXQXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-5-17-12(15)9-7(2)11-10(14)8(16-4)6-13(9,3)18-11/h6,11H,5H2,1-4H3.
What are the key properties of ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-5,7-dimethyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate is sourced from PubChem (CID 164685822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).