(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one

C21H29NO5 — CID 7306166

IUPAC(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H29NO5/c1-5-7-8-14(6-2)12-22-19(18(13(3)23)20(25)21(22)26)15-9-10-16(24)17(11-15)27-4/h9-11,14,19,24-25H,5-8,12H2,1-4H3/t14-,19+/m1/s1
InChIKeyVSSAUAPBRXWTHR-KUHUBIRLSA-N
MW375.47 g/mol
LogP3.90
Rot. Bonds9

About (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one

(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 7306166) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID7306166
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H29NO5/c1-5-7-8-14(6-2)12-22-19(18(13(3)23)20(25)21(22)26)15-9-10-16(24)17(11-15)27-4/h9-11,14,19,24-25H,5-8,12H2,1-4H3/t14-,19+/m1/s1
InChIKeyVSSAUAPBRXWTHR-KUHUBIRLSA-N
XLogP3.90
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-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

(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7306150
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7306149
3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 7098587
3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one
CID 3407905
(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7306161
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 648095
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 778013
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 7306177
(2S)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 1130668
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 3151228
ethyl 4-[3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 660066

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one (CID 7306166) is (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is VSSAUAPBRXWTHR-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-7-8-14(6-2)12-22-19(18(13(3)23)20(25)21(22)26)15-9-10-16(24)17(11-15)27-4/h9-11,14,19,24-25H,5-8,12H2,1-4H3/t14-,19+/m1/s1.
What are the key properties of (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 375.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7306166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).