(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one

C18H21NO4 — CID 847442

IUPAC(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H21NO4/c1-11-5-7-13(8-6-11)16-15(12(2)20)17(21)18(22)19(16)10-14-4-3-9-23-14/h5-8,14,16,21H,3-4,9-10H2,1-2H3/t14-,16+/m0/s1
InChIKeySUPUOLIDSBQUJM-GOEBONIOSA-N
MW315.37 g/mol
LogP2.46
Rot. Bonds4

About (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one

(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (PubChem CID 847442) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
PubChem CID847442
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C18H21NO4/c1-11-5-7-13(8-6-11)16-15(12(2)20)17(21)18(22)19(16)10-14-4-3-9-23-14/h5-8,14,16,21H,3-4,9-10H2,1-2H3/t14-,16+/m0/s1
InChIKeySUPUOLIDSBQUJM-GOEBONIOSA-N
XLogP2.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847486
(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1364706
2-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 108642681
2-(4-ethylphenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-3-propanoyl-2H-pyrrol-5-one
CID 108649303
(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847478
4-hydroxy-1-(oxolan-2-ylmethyl)-3-propanoyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634202
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125709
4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 108612339
4-hydroxy-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634205
(2S)-2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1080434
(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008892
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2H-pyrrol-5-one
CID 1080394

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (CID 847442) is (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The InChIKey is SUPUOLIDSBQUJM-GOEBONIOSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-5-7-13(8-6-11)16-15(12(2)20)17(21)18(22)19(16)10-14-4-3-9-23-14/h5-8,14,16,21H,3-4,9-10H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one has a molecular weight of 315.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 847442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).