(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one

C16H19NO6 — CID 778013

IUPAC(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)cc1OC
InChIInChI=1S/C16H19NO6/c1-9(19)13-14(17(6-7-18)16(21)15(13)20)10-4-5-11(22-2)12(8-10)23-3/h4-5,8,14,18,20H,6-7H2,1-3H3/t14-/m0/s1
InChIKeyQVFRGXORXVJYOR-AWEZNQCLSA-N
MW321.33 g/mol
LogP0.98
Rot. Bonds6

About (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one

(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one (PubChem CID 778013) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
PubChem CID778013
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
SMILESCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)cc1OC
InChIInChI=1S/C16H19NO6/c1-9(19)13-14(17(6-7-18)16(21)15(13)20)10-4-5-11(22-2)12(8-10)23-3/h4-5,8,14,18,20H,6-7H2,1-3H3/t14-/m0/s1
InChIKeyQVFRGXORXVJYOR-AWEZNQCLSA-N
XLogP0.98
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one with MolForge

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

Launch Full Analysis

Related Compounds

3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 3151228
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 7082644
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7082647
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 648095
2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile
CID 3157561
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 7098587
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 3145976
(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1364706
1-(2-aminoethyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859884

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one (CID 778013) is (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one is COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)cc1OC.
What is the InChIKey of (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
The InChIKey is QVFRGXORXVJYOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19NO6/c1-9(19)13-14(17(6-7-18)16(21)15(13)20)10-4-5-11(22-2)12(8-10)23-3/h4-5,8,14,18,20H,6-7H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one has a molecular weight of 321.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 778013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).