diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate

C15H20O5 — CID 101163869

IUPACdiethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate
SMILESC=C[C@H]1C[C@@]2(C(=O)OCC)CC[C@]1(C(=O)OCC)C2=O
InChIInChI=1S/C15H20O5/c1-4-10-9-14(12(17)19-5-2)7-8-15(10,11(14)16)13(18)20-6-3/h4,10H,1,5-9H2,2-3H3/t10-,14-,15+/m0/s1
InChIKeyYVKSLHICDXYPOF-NZVBXONLSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds5

About diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate

diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate (PubChem CID 101163869) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate
PubChem CID101163869
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate
SMILESC=C[C@H]1C[C@@]2(C(=O)OCC)CC[C@]1(C(=O)OCC)C2=O
InChIInChI=1S/C15H20O5/c1-4-10-9-14(12(17)19-5-2)7-8-15(10,11(14)16)13(18)20-6-3/h4,10H,1,5-9H2,2-3H3/t10-,14-,15+/m0/s1
InChIKeyYVKSLHICDXYPOF-NZVBXONLSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate?
The IUPAC name of diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate (CID 101163869) is diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate is C=C[C@H]1C[C@@]2(C(=O)OCC)CC[C@]1(C(=O)OCC)C2=O.
What is the InChIKey of diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate?
The InChIKey is YVKSLHICDXYPOF-NZVBXONLSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-10-9-14(12(17)19-5-2)7-8-15(10,11(14)16)13(18)20-6-3/h4,10H,1,5-9H2,2-3H3/t10-,14-,15+/m0/s1.
What are the key properties of diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate?
diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate is sourced from PubChem (CID 101163869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).