[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate

C23H27NO5 — CID 56849538

IUPAC[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate
SMILESCc1cc(C)c(C2=C(OC(=O)C(=O)N3CCCC3)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C23H27NO5/c1-14-12-15(2)17(16(3)13-14)18-19(23(29-21(18)26)8-4-5-9-23)28-22(27)20(25)24-10-6-7-11-24/h12-13H,4-11H2,1-3H3
InChIKeySBLWGWWESXAJKQ-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.36
Rot. Bonds2

About [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate

[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate (PubChem CID 56849538) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate.

Molecular Properties

Compound Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate
PubChem CID56849538
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate
SMILESCc1cc(C)c(C2=C(OC(=O)C(=O)N3CCCC3)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C23H27NO5/c1-14-12-15(2)17(16(3)13-14)18-19(23(29-21(18)26)8-4-5-9-23)28-22(27)20(25)24-10-6-7-11-24/h12-13H,4-11H2,1-3H3
InChIKeySBLWGWWESXAJKQ-UHFFFAOYSA-N
XLogP3.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate?
The IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate (CID 56849538) is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate.
What is the SMILES notation for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate?
The canonical SMILES for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate is Cc1cc(C)c(C2=C(OC(=O)C(=O)N3CCCC3)C3(CCCC3)OC2=O)c(C)c1.
What is the InChIKey of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate?
The InChIKey is SBLWGWWESXAJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-14-12-15(2)17(16(3)13-14)18-19(23(29-21(18)26)8-4-5-9-23)28-22(27)20(25)24-10-6-7-11-24/h12-13H,4-11H2,1-3H3.
What are the key properties of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate?
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate has a molecular weight of 397.47 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-oxo-2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 56849538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).