diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C16H24O5 — CID 141233722

IUPACdiethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C2(C)OC1(C)C(C)=C2C
InChIInChI=1S/C16H24O5/c1-7-19-13(17)11-12(14(18)20-8-2)16(6)10(4)9(3)15(11,5)21-16/h11-12H,7-8H2,1-6H3
InChIKeyASXUHTPIFIAISA-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.24
Rot. Bonds4

About diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141233722) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141233722
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namediethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)C2(C)OC1(C)C(C)=C2C
InChIInChI=1S/C16H24O5/c1-7-19-13(17)11-12(14(18)20-8-2)16(6)10(4)9(3)15(11,5)21-16/h11-12H,7-8H2,1-6H3
InChIKeyASXUHTPIFIAISA-UHFFFAOYSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11198586
dimethyl (1S,2S,3R,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 134979335
dimethyl (1S,2R,8S,9S,10R)-4,4,7-trimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-9,10-dicarboxylate
CID 134979875
5-[(1S,4R,5S,6R)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid
CID 134980128
5-[(1S,4R,5R,6S)-5,6-bis(methoxycarbonyl)-4-methyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl]pentanoic acid
CID 134980129
dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 134980805
dimethyl (1S,2S,3R,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 134980806
ethyl (3R,4S)-4-methyl-2-oxo-4-((S)-2,3,4-trimethyl-5-oxo-2,5-dihydrofuran-2-yl)tetrahydrofuran-3-carboxylate
CID 139598351
2,2-Dimethyltetrahydrofuran-3,4-dicarboxylic acid, 5-(5,5-dimethylcyclohexen-3-on-1-yl)-, dimethyl ester
CID 630826
ethyl (1S,10R,11S)-13-oxatricyclo[8.2.1.02,9]tridec-2(9)-ene-11-carboxylate
CID 21575743
Diethyl 2-(4-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)propanedioate
CID 46896220
1,7,8,9-Tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 13902577

Frequently Asked Questions

What is the IUPAC name of diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141233722) is diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)C1C(C(=O)OCC)C2(C)OC1(C)C(C)=C2C.
What is the InChIKey of diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is ASXUHTPIFIAISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-7-19-13(17)11-12(14(18)20-8-2)16(6)10(4)9(3)15(11,5)21-16/h11-12H,7-8H2,1-6H3.
What are the key properties of diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,4,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141233722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).