diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C12H16O5 — CID 102122255

IUPACdiethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H16O5/c1-3-15-11(13)9-7-5-6-8(17-7)10(9)12(14)16-4-2/h5-10H,3-4H2,1-2H3/t7-,8+,9?,10?
InChIKeyXTFDZTMMMJYFNY-BQKDNTBBSA-N
MW240.25 g/mol
LogP0.68
Rot. Bonds4

About diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 102122255) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID102122255
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namediethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C(=O)OCC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H16O5/c1-3-15-11(13)9-7-5-6-8(17-7)10(9)12(14)16-4-2/h5-10H,3-4H2,1-2H3/t7-,8+,9?,10?
InChIKeyXTFDZTMMMJYFNY-BQKDNTBBSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.68
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

ethyl (1S,2S,3S,4R)-3-nitro-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980549
dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 91292507
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
ethyl (1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11159545
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
4-O-ethyl 3-O-(trichloromethyl) 2,5-diethyloxolane-3,4-dicarboxylate
CID 70933082
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
3-butan-2-yloxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23518095
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 102122255) is diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)C1C(C(=O)OCC)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is XTFDZTMMMJYFNY-BQKDNTBBSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-15-11(13)9-7-5-6-8(17-7)10(9)12(14)16-4-2/h5-10H,3-4H2,1-2H3/t7-,8+,9?,10?.
What are the key properties of diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 102122255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).