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

C17H19NO5 — CID 847486

IUPAC(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-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(O)cc1
InChIInChI=1S/C17H19NO5/c1-10(19)14-15(11-4-6-12(20)7-5-11)18(17(22)16(14)21)9-13-3-2-8-23-13/h4-7,13,15,20-21H,2-3,8-9H2,1H3/t13-,15+/m0/s1
InChIKeyPQOOTEIRYZYTSD-DZGCQCFKSA-N
MW317.34 g/mol
LogP1.86
Rot. Bonds4

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

(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (PubChem CID 847486) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
PubChem CID847486
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-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(O)cc1
InChIInChI=1S/C17H19NO5/c1-10(19)14-15(11-4-6-12(20)7-5-11)18(17(22)16(14)21)9-13-3-2-8-23-13/h4-7,13,15,20-21H,2-3,8-9H2,1H3/t13-,15+/m0/s1
InChIKeyPQOOTEIRYZYTSD-DZGCQCFKSA-N
XLogP1.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847442
(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
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
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125709

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (CID 847486) is (2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-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(O)cc1.
What is the InChIKey of (2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The InChIKey is PQOOTEIRYZYTSD-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10(19)14-15(11-4-6-12(20)7-5-11)18(17(22)16(14)21)9-13-3-2-8-23-13/h4-7,13,15,20-21H,2-3,8-9H2,1H3/t13-,15+/m0/s1.
What are the key properties of (2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one has a molecular weight of 317.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 847486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).