diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate

C20H28O5 — CID 135062565

IUPACdiethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C[C@H](C(C)(C)C)[C@@H]3C=C[C@@]2(C1)O3
InChIInChI=1S/C20H28O5/c1-6-23-16(21)19(17(22)24-7-2)11-13-10-14(18(3,4)5)15-8-9-20(13,12-19)25-15/h8-10,14-15H,6-7,11-12H2,1-5H3/t14-,15-,20-/m0/s1
InChIKeyHIBQNURKLAJFQW-AVYPCKFXSA-N
MW348.44 g/mol
LogP3.19
Rot. Bonds4

About diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate

diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate (PubChem CID 135062565) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
PubChem CID135062565
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namediethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C[C@H](C(C)(C)C)[C@@H]3C=C[C@@]2(C1)O3
InChIInChI=1S/C20H28O5/c1-6-23-16(21)19(17(22)24-7-2)11-13-10-14(18(3,4)5)15-8-9-20(13,12-19)25-15/h8-10,14-15H,6-7,11-12H2,1-5H3/t14-,15-,20-/m0/s1
InChIKeyHIBQNURKLAJFQW-AVYPCKFXSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.19
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,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate (CID 135062565) is diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C[C@H](C(C)(C)C)[C@@H]3C=C[C@@]2(C1)O3.
What is the InChIKey of diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate?
The InChIKey is HIBQNURKLAJFQW-AVYPCKFXSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-23-16(21)19(17(22)24-7-2)11-13-10-14(18(3,4)5)15-8-9-20(13,12-19)25-15/h8-10,14-15H,6-7,11-12H2,1-5H3/t14-,15-,20-/m0/s1.
What are the key properties of diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate?
diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,7R,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-5,9-diene-3,3-dicarboxylate is sourced from PubChem (CID 135062565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).