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

C22H28O4 — CID 11348842

IUPAC[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C22H28O4/c1-13-11-14(2)16(15(3)12-13)17-18(25-20(24)21(4,5)6)22(26-19(17)23)9-7-8-10-22/h11-12H,7-10H2,1-6H3
InChIKeyQYNSWRWBSZUMRV-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.78
Rot. Bonds2

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

[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate (PubChem CID 11348842) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate
PubChem CID11348842
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C22H28O4/c1-13-11-14(2)16(15(3)12-13)17-18(25-20(24)21(4,5)6)22(26-19(17)23)9-7-8-10-22/h11-12H,7-10H2,1-6H3
InChIKeyQYNSWRWBSZUMRV-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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] 2,2-dimethylpropanoate?
The IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate (CID 11348842) is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate is Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)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] 2,2-dimethylpropanoate?
The InChIKey is QYNSWRWBSZUMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-13-11-14(2)16(15(3)12-13)17-18(25-20(24)21(4,5)6)22(26-19(17)23)9-7-8-10-22/h11-12H,7-10H2,1-6H3.
What are the key properties of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate?
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate has a molecular weight of 356.46 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 11348842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).