tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

C21H26O5 — CID 135067177

IUPACtert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESCCOC1=C[C@@]2(c3ccc(C)cc3)CCC(=O)[C@]1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C21H26O5/c1-6-24-17-13-20(15-9-7-14(2)8-10-15)12-11-16(22)21(17,26-20)18(23)25-19(3,4)5/h7-10,13H,6,11-12H2,1-5H3/t20-,21+/m1/s1
InChIKeyOZTFVAUVZHVMMY-RTWAWAEBSA-N
MW358.43 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate

tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (PubChem CID 135067177) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
PubChem CID135067177
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Nametert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
SMILESCCOC1=C[C@@]2(c3ccc(C)cc3)CCC(=O)[C@]1(C(=O)OC(C)(C)C)O2
InChIInChI=1S/C21H26O5/c1-6-24-17-13-20(15-9-7-14(2)8-10-15)12-11-16(22)21(17,26-20)18(23)25-19(3,4)5/h7-10,13H,6,11-12H2,1-5H3/t20-,21+/m1/s1
InChIKeyOZTFVAUVZHVMMY-RTWAWAEBSA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate (CID 135067177) is tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is CCOC1=C[C@@]2(c3ccc(C)cc3)CCC(=O)[C@]1(C(=O)OC(C)(C)C)O2.
What is the InChIKey of tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
The InChIKey is OZTFVAUVZHVMMY-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H26O5/c1-6-24-17-13-20(15-9-7-14(2)8-10-15)12-11-16(22)21(17,26-20)18(23)25-19(3,4)5/h7-10,13H,6,11-12H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate?
tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-7-ethoxy-5-(4-methylphenyl)-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate is sourced from PubChem (CID 135067177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).