ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate

C21H24O5 — CID 162398074

IUPACethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate
SMILESCCC[C@@H]1C=C[C@H](CC=O)[C@]2(C(=O)Oc3ccccc32)[C@H]1C(=O)OCC
InChIInChI=1S/C21H24O5/c1-3-7-14-10-11-15(12-13-22)21(18(14)19(23)25-4-2)16-8-5-6-9-17(16)26-20(21)24/h5-6,8-11,13-15,18H,3-4,7,12H2,1-2H3/t14-,15-,18-,21-/m1/s1
InChIKeyCKCCTJSOEZOEKX-GEPFMOHWSA-N
MW356.42 g/mol
LogP3.21
Rot. Bonds6

About ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate

ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate (PubChem CID 162398074) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate
PubChem CID162398074
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Nameethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate
SMILESCCC[C@@H]1C=C[C@H](CC=O)[C@]2(C(=O)Oc3ccccc32)[C@H]1C(=O)OCC
InChIInChI=1S/C21H24O5/c1-3-7-14-10-11-15(12-13-22)21(18(14)19(23)25-4-2)16-8-5-6-9-17(16)26-20(21)24/h5-6,8-11,13-15,18H,3-4,7,12H2,1-2H3/t14-,15-,18-,21-/m1/s1
InChIKeyCKCCTJSOEZOEKX-GEPFMOHWSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate?
The IUPAC name of ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate (CID 162398074) is ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate is CCC[C@@H]1C=C[C@H](CC=O)[C@]2(C(=O)Oc3ccccc32)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate?
The InChIKey is CKCCTJSOEZOEKX-GEPFMOHWSA-N. The full InChI is InChI=1S/C21H24O5/c1-3-7-14-10-11-15(12-13-22)21(18(14)19(23)25-4-2)16-8-5-6-9-17(16)26-20(21)24/h5-6,8-11,13-15,18H,3-4,7,12H2,1-2H3/t14-,15-,18-,21-/m1/s1.
What are the key properties of ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate?
ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,2'R,3S,5'S)-2-oxo-5'-(2-oxoethyl)-2'-propylspiro[1-benzofuran-3,6'-cyclohex-3-ene]-1'-carboxylate is sourced from PubChem (CID 162398074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).