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

C16H24O5 — CID 141233724

IUPACdiethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1(C)C2OC(C(C)=C2C)C1(C)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-7-19-13(17)15(5)11-9(3)10(4)12(21-11)16(15,6)14(18)20-8-2/h11-12H,7-8H2,1-6H3
InChIKeyCIPBFPQQEUFYNY-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.24
Rot. Bonds4

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

diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141233724) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141233724
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namediethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1(C)C2OC(C(C)=C2C)C1(C)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-7-19-13(17)15(5)11-9(3)10(4)12(21-11)16(15,6)14(18)20-8-2/h11-12H,7-8H2,1-6H3
InChIKeyCIPBFPQQEUFYNY-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

methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate
CID 89472199
methyl (3aS,8bR)-2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 145548362
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
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
Didecyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520462
2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520464
2,9-Dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 58599569
Methyl 2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate
CID 89464749
methyl 2-oxo-4,5,6,7,8,8b-hexahydro-3H-indeno[1,2-b]furan-3a-carboxylate
CID 89464849
methyl (2R,6S)-4-oxo-3-oxatricyclo[6.6.0.02,6]tetradec-1(8)-ene-6-carboxylate
CID 89472202

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141233724) is diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)C1(C)C2OC(C(C)=C2C)C1(C)C(=O)OCC.
What is the InChIKey of diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is CIPBFPQQEUFYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-7-19-13(17)15(5)11-9(3)10(4)12(21-11)16(15,6)14(18)20-8-2/h11-12H,7-8H2,1-6H3.
What are the key properties of diethyl 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
diethyl 2,3,5,6-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 2,3,5,6-tetramethyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141233724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).