tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate

C18H22O9 — CID 587480

IUPACtetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2OC1C(C(=O)OCC)=C2C(=O)OCC
InChIInChI=1S/C18H22O9/c1-5-23-15(19)9-10(16(20)24-6-2)14-12(18(22)26-8-4)11(13(9)27-14)17(21)25-7-3/h13-14H,5-8H2,1-4H3
InChIKeyNUBKZJBLLUQFFZ-UHFFFAOYSA-N
MW382.37 g/mol
LogP0.61
Rot. Bonds8

About tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate

tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate (PubChem CID 587480) has the molecular formula C18H22O9 and a molecular weight of 382.37 g/mol. Its IUPAC name is tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate
PubChem CID587480
Molecular FormulaC18H22O9
Molecular Weight382.37 g/mol
Exact Mass382.13
IUPAC Nametetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2OC1C(C(=O)OCC)=C2C(=O)OCC
InChIInChI=1S/C18H22O9/c1-5-23-15(19)9-10(16(20)24-6-2)14-12(18(22)26-8-4)11(13(9)27-14)17(21)25-7-3/h13-14H,5-8H2,1-4H3
InChIKeyNUBKZJBLLUQFFZ-UHFFFAOYSA-N
XLogP0.61
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,4R)-5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 90674385
methyl 2-ethyl-4-[(3Z)-3-methoxycarbonylhexa-1,3-dien-2-yl]-2,5-dihydrofuran-3-carboxylate
CID 24773840
4-Oxo-2,6-dipropyl-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911684
2,6-Dibutyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 85911689
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 134841406
5-O-ethyl 2-O,3-O-dimethyl 6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5-tricarboxylate
CID 101674560
Diethyl 3,5-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,6-dicarboxylate
CID 101674704
Dimethyl 5,6-bis(acetyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 304410
Methyl 2-[4-[[5-(2-methoxy-2-oxoethyl)-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetate
CID 10807898
Tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate
CID 13181152
Tetrakis(2-methylpropyl) 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 19888232
Tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 19888268

Frequently Asked Questions

What is the IUPAC name of tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate?
The IUPAC name of tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate (CID 587480) is tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2OC1C(C(=O)OCC)=C2C(=O)OCC.
What is the InChIKey of tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate?
The InChIKey is NUBKZJBLLUQFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O9/c1-5-23-15(19)9-10(16(20)24-6-2)14-12(18(22)26-8-4)11(13(9)27-14)17(21)25-7-3/h13-14H,5-8H2,1-4H3.
What are the key properties of tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate?
tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate has a molecular weight of 382.37 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 587480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).