3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

C18H21FO3 — CID 54721916

IUPAC3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCCCC3)OC2=O)c(C)c1F
InChIInChI=1S/C18H21FO3/c1-10-9-11(2)15(19)12(3)13(10)14-16(20)18(22-17(14)21)7-5-4-6-8-18/h9,20H,4-8H2,1-3H3
InChIKeySDWYIKIBKDEVOE-UHFFFAOYSA-N
MW304.36 g/mol
LogP4.28
Rot. Bonds1

About 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 54721916) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID54721916
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(C)c(C2=C(O)C3(CCCCC3)OC2=O)c(C)c1F
InChIInChI=1S/C18H21FO3/c1-10-9-11(2)15(19)12(3)13(10)14-16(20)18(22-17(14)21)7-5-4-6-8-18/h9,20H,4-8H2,1-3H3
InChIKeySDWYIKIBKDEVOE-UHFFFAOYSA-N
XLogP4.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 54721916) is 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is Cc1cc(C)c(C2=C(O)C3(CCCCC3)OC2=O)c(C)c1F.
What is the InChIKey of 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is SDWYIKIBKDEVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO3/c1-10-9-11(2)15(19)12(3)13(10)14-16(20)18(22-17(14)21)7-5-4-6-8-18/h9,20H,4-8H2,1-3H3.
What are the key properties of 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 304.36 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2,4,6-trimethylphenyl)-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 54721916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).