diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate

C12H16O5 — CID 138963939

IUPACdiethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2CCO[C@H]12
InChIInChI=1S/C12H16O5/c1-3-15-11(13)8-7-5-6-17-10(7)9(8)12(14)16-4-2/h7,10H,3-6H2,1-2H3/t7-,10-/m0/s1
InChIKeyABRFWCJOXVMRBC-XVKPBYJWSA-N
MW240.25 g/mol
LogP0.83
Rot. Bonds4

About diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate

diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate (PubChem CID 138963939) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
PubChem CID138963939
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namediethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2CCO[C@H]12
InChIInChI=1S/C12H16O5/c1-3-15-11(13)8-7-5-6-17-10(7)9(8)12(14)16-4-2/h7,10H,3-6H2,1-2H3/t7-,10-/m0/s1
InChIKeyABRFWCJOXVMRBC-XVKPBYJWSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (1R,5S)-1-trimethylsilyloxy-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
CID 10924578
dimethyl (3aR,8aR)-3,3a,5,6,7,8a-hexahydro-2H-cyclopenta[f][1]benzofuran-4,8-dicarboxylate
CID 134959826
2-Cyclopentene-1-acetic acid, 5-(acetyloxy)-2-(methoxycarbonyl)-, methyl ester
CID 539993
dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate
CID 70193823
(4S)-5-methyl-4-propyl-4,5,7,8-tetrahydrofuro[3,4-d]oxepine-1,3-dione
CID 88889239
methyl (3R,4R)-4-ethoxy-2,3-dimethylcyclobutene-1-carboxylate
CID 10655088
dimethyl (1R,3R,5S)-3-methyl-1-trimethylsilyloxy-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
CID 10686744
dimethyl (1R,3S,5S)-3-methyl-1-trimethylsilyloxy-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
CID 15467938
Dimethyl 3-(acetyloxymethyl)cyclobutene-1,2-dicarboxylate
CID 100947329
1-O,4-O-diethyl 2-O,3-O-dipropan-2-yl (3S,4S)-cyclobutene-1,2,3,4-tetracarboxylate
CID 100992948

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
The IUPAC name of diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate (CID 138963939) is diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate.
What is the SMILES notation for diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
The canonical SMILES for diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@H]2CCO[C@H]12.
What is the InChIKey of diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
The InChIKey is ABRFWCJOXVMRBC-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-15-11(13)8-7-5-6-17-10(7)9(8)12(14)16-4-2/h7,10H,3-6H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5S)-2-oxabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 138963939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).