3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one

C20H27NO5 — CID 139859742

IUPAC3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one
SMILESCOCON1C(=O)C(c2c(C)cccc2C)=C(O)C1(C)CC1CCCO1
InChIInChI=1S/C20H27NO5/c1-13-7-5-8-14(2)16(13)17-18(22)20(3,11-15-9-6-10-25-15)21(19(17)23)26-12-24-4/h5,7-8,15,22H,6,9-12H2,1-4H3
InChIKeyLIPCEOHGBYTACZ-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.28
Rot. Bonds6

About 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one

3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one (PubChem CID 139859742) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one
PubChem CID139859742
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one
SMILESCOCON1C(=O)C(c2c(C)cccc2C)=C(O)C1(C)CC1CCCO1
InChIInChI=1S/C20H27NO5/c1-13-7-5-8-14(2)16(13)17-18(22)20(3,11-15-9-6-10-25-15)21(19(17)23)26-12-24-4/h5,7-8,15,22H,6,9-12H2,1-4H3
InChIKeyLIPCEOHGBYTACZ-UHFFFAOYSA-N
XLogP3.28
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione
CID 154376966
4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-3-(2,3,4-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58427988
methyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 5397204
5-amino-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 165482338
3-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428060
methyl 2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876102
methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 716005
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415
[3-(2,4-dimethylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 58427961
methyl 4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876067
methyl (4Z)-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 7325441
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245282

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one?
The IUPAC name of 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one (CID 139859742) is 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one?
The canonical SMILES for 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one is COCON1C(=O)C(c2c(C)cccc2C)=C(O)C1(C)CC1CCCO1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one?
The InChIKey is LIPCEOHGBYTACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-13-7-5-8-14(2)16(13)17-18(22)20(3,11-15-9-6-10-25-15)21(19(17)23)26-12-24-4/h5,7-8,15,22H,6,9-12H2,1-4H3.
What are the key properties of 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one?
3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one has a molecular weight of 361.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-4-hydroxy-1-(methoxymethoxy)-5-methyl-5-(oxolan-2-ylmethyl)pyrrol-2-one is sourced from PubChem (CID 139859742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).