3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one

C17H21NO3 — CID 59076163

IUPAC3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=C(O)C3(CCC(O)CC3)NC2=O)c(C)c1
InChIInChI=1S/C17H21NO3/c1-10-3-4-13(11(2)9-10)14-15(20)17(18-16(14)21)7-5-12(19)6-8-17/h3-4,9,12,19-20H,5-8H2,1-2H3,(H,18,21)
InChIKeyVWSBAEOLAYWKJR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.38
Rot. Bonds1

About 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one

3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59076163) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID59076163
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=C(O)C3(CCC(O)CC3)NC2=O)c(C)c1
InChIInChI=1S/C17H21NO3/c1-10-3-4-13(11(2)9-10)14-15(20)17(18-16(14)21)7-5-12(19)6-8-17/h3-4,9,12,19-20H,5-8H2,1-2H3,(H,18,21)
InChIKeyVWSBAEOLAYWKJR-UHFFFAOYSA-N
XLogP2.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one (CID 59076163) is 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=C(O)C3(CCC(O)CC3)NC2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is VWSBAEOLAYWKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-10-3-4-13(11(2)9-10)14-15(20)17(18-16(14)21)7-5-12(19)6-8-17/h3-4,9,12,19-20H,5-8H2,1-2H3,(H,18,21).
What are the key properties of 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59076163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).