(5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione

C21H25NO4 — CID 162971522

IUPAC(5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILESCC[C@@H](C)C=C(C)C=CC(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H25NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(22-21(19)26)12-15-6-8-16(23)9-7-15/h5-11,13,17,23-24H,4,12H2,1-3H3,(H,22,26)/t13-,17+/m1/s1
InChIKeyUHGQPXFZDZCXRO-DYVFJYSZSA-N
MW355.43 g/mol
LogP3.36
Rot. Bonds6

About (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione

(5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione (PubChem CID 162971522) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
PubChem CID162971522
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILESCC[C@@H](C)C=C(C)C=CC(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H25NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(22-21(19)26)12-15-6-8-16(23)9-7-15/h5-11,13,17,23-24H,4,12H2,1-3H3,(H,22,26)/t13-,17+/m1/s1
InChIKeyUHGQPXFZDZCXRO-DYVFJYSZSA-N
XLogP3.36
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5S)-3-[(2E,4E,6E,8E,10R)-1-hydroxy-8,10-dimethyldodeca-2,4,6,8-tetraenylidene]-5-[(S)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CID 172868375
1-hydroxy-5-[(2E,4E,6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-3-(4-hydroxyphenyl)-6-oxo-1,2-dihydropyridin-1-ium-4-olate
CID 163130475
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-(C-methyl-N-phenylcarbonimidoyl)-1,2-dihydropyrrol-5-one
CID 135500557
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171116511
(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 101086473
3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
CID 54677878
(3S,6S)-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 146035899
(5S)-3-[(2S,21R)-1,21-dihydroxy-2-methyl-11-oxo-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CID 162892527

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The IUPAC name of (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione (CID 162971522) is (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione is CC[C@@H](C)C=C(C)C=CC(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The InChIKey is UHGQPXFZDZCXRO-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(22-21(19)26)12-15-6-8-16(23)9-7-15/h5-11,13,17,23-24H,4,12H2,1-3H3,(H,22,26)/t13-,17+/m1/s1.
What are the key properties of (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
(5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione has a molecular weight of 355.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 162971522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).