(3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione

C21H27NO5 — CID 162862229

IUPAC(3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILESCC=CC[C@H](C)C[C@H](C)/C(O)=C1/C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C1=O
InChIInChI=1S/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,17,19,23-25H,6,11H2,1-3H3,(H,22,27)/b5-4?,18-16-/t12-,13-,17+,19+/m0/s1
InChIKeyIWIISBMWNKBQQH-FYJWTULZSA-N
MW373.45 g/mol
LogP2.93
Rot. Bonds7

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

(3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione (PubChem CID 162862229) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
PubChem CID162862229
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILESCC=CC[C@H](C)C[C@H](C)/C(O)=C1/C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C1=O
InChIInChI=1S/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,17,19,23-25H,6,11H2,1-3H3,(H,22,27)/b5-4?,18-16-/t12-,13-,17+,19+/m0/s1
InChIKeyIWIISBMWNKBQQH-FYJWTULZSA-N
XLogP2.93
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The IUPAC name of (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione (CID 162862229) is (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione.
What is the SMILES notation for (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The canonical SMILES for (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione is CC=CC[C@H](C)C[C@H](C)/C(O)=C1/C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C1=O.
What is the InChIKey of (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The InChIKey is IWIISBMWNKBQQH-FYJWTULZSA-N. The full InChI is InChI=1S/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,17,19,23-25H,6,11H2,1-3H3,(H,22,27)/b5-4?,18-16-/t12-,13-,17+,19+/m0/s1.
What are the key properties of (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
(3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione has a molecular weight of 373.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 162862229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).