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

C21H24O6 — CID 56851413

IUPAC1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate
SMILESCCOC(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2
InChIInChI=1S/C21H24O6/c1-5-25-19(23)20(24)26-17-16(15-13(3)10-12(2)11-14(15)4)18(22)27-21(17)8-6-7-9-21/h10-11H,5-9H2,1-4H3
InChIKeyRJPNOAAYSWJKBP-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.30
Rot. Bonds3

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

1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate (PubChem CID 56851413) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate
PubChem CID56851413
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate
SMILESCCOC(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2
InChIInChI=1S/C21H24O6/c1-5-25-19(23)20(24)26-17-16(15-13(3)10-12(2)11-14(15)4)18(22)27-21(17)8-6-7-9-21/h10-11H,5-9H2,1-4H3
InChIKeyRJPNOAAYSWJKBP-UHFFFAOYSA-N
XLogP3.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate?
The IUPAC name of 1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate (CID 56851413) is 1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate?
The canonical SMILES for 1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate is CCOC(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2.
What is the InChIKey of 1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate?
The InChIKey is RJPNOAAYSWJKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-5-25-19(23)20(24)26-17-16(15-13(3)10-12(2)11-14(15)4)18(22)27-21(17)8-6-7-9-21/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate?
1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate has a molecular weight of 372.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate is sourced from PubChem (CID 56851413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).