4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one

C17H20O3 — CID 54719924

IUPAC4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C17H20O3/c1-10-8-11(2)13(12(3)9-10)14-15(18)17(20-16(14)19)6-4-5-7-17/h8-9,18H,4-7H2,1-3H3
InChIKeyUWNPKBJDSGDYAU-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.75
Rot. Bonds1

About 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one

4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 54719924) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID54719924
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C17H20O3/c1-10-8-11(2)13(12(3)9-10)14-15(18)17(20-16(14)19)6-4-5-7-17/h8-9,18H,4-7H2,1-3H3
InChIKeyUWNPKBJDSGDYAU-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Spiromesifen
CID 9907412
3-hydroxy-4-(2-methylphenyl)-2H-furan-5-one
CID 85689586
methyl (2E)-2-[3-hydroxy-5-oxo-4-(4-propan-2-ylphenyl)furan-2-ylidene]propanoate
CID 54737465
4-Hexanoyl-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
CID 76312949
4-[(E)-3-phenylprop-2-enoyl]-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
CID 76316493
3-hydroxy-4-(4-methylphenyl)-2H-furan-5-one
CID 85518347
3-hydroxy-4-(3-methylphenyl)-2H-furan-5-one
CID 122185031
methyl (2Z)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]acetate
CID 54737826
1-O-ethyl 2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] oxalate
CID 56851413
2-O-[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 1-O-prop-2-ynyl oxalate
CID 56851570
4-Ethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
CID 76309243
4-Butanoyl-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
CID 76309247

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one (CID 54719924) is 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one is Cc1cc(C)c(C2=C(O)C3(CCCC3)OC2=O)c(C)c1.
What is the InChIKey of 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is UWNPKBJDSGDYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-10-8-11(2)13(12(3)9-10)14-15(18)17(20-16(14)19)6-4-5-7-17/h8-9,18H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one?
4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 272.34 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 54719924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).