(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

C25H29NO5 — CID 172868375

IUPAC(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
SMILESCC[C@@H](C)/C=C(C)/C=C/C=C/C=C/C(O)=C1\C(=O)N[C@@H]([C@@H](O)c2ccc(O)cc2)C1=O
InChIInChI=1S/C25H29NO5/c1-4-16(2)15-17(3)9-7-5-6-8-10-20(28)21-24(30)22(26-25(21)31)23(29)18-11-13-19(27)14-12-18/h5-16,22-23,27-29H,4H2,1-3H3,(H,26,31)/b6-5+,9-7+,10-8+,17-15+,21-20+/t16-,22+,23+/m1/s1
InChIKeyZYWUPCDHVYGPGI-PQAQWEFPSA-N
MW423.51 g/mol
LogP3.97
Rot. Bonds8

About (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

(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 (PubChem CID 172868375) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172868375
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(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
SMILESCC[C@@H](C)/C=C(C)/C=C/C=C/C=C/C(O)=C1\C(=O)N[C@@H]([C@@H](O)c2ccc(O)cc2)C1=O
InChIInChI=1S/C25H29NO5/c1-4-16(2)15-17(3)9-7-5-6-8-10-20(28)21-24(30)22(26-25(21)31)23(29)18-11-13-19(27)14-12-18/h5-16,22-23,27-29H,4H2,1-3H3,(H,26,31)/b6-5+,9-7+,10-8+,17-15+,21-20+/t16-,22+,23+/m1/s1
InChIKeyZYWUPCDHVYGPGI-PQAQWEFPSA-N
XLogP3.97
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(5S)-3-[(6R)-1-hydroxy-4,6-dimethylocta-2,4-dienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CID 162971522
5-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1-hydroxy-2,4,6-trimethyloct-6-enylidene)pyrrolidine-2,4-dione
CID 177400513
3-(1-hydroxy-2,4-dimethyloct-6-enylidene)-5-[hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CID 72941957
(3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CID 162862229
3-[(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
CID 54677878
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
(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid
CID 72707212
4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one
CID 54706342
4-methylhex-2-en-2-ylbenzene
CID 76543432
4-[[ethyl(methyl)amino]-hydroxymethyl]phenol
CID 67460714
(2E,4E,6E,8S,10S)-6,8,10-trimethyldodeca-2,4,6-trienal
CID 132992266
(3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine
CID 135476764

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)/C=C(C)/C=C/C=C/C=C/C(O)=C1\C(=O)N[C@@H]([C@@H](O)c2ccc(O)cc2)C1=O.
What is the InChIKey of (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?
The InChIKey is ZYWUPCDHVYGPGI-PQAQWEFPSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-16(2)15-17(3)9-7-5-6-8-10-20(28)21-24(30)22(26-25(21)31)23(29)18-11-13-19(27)14-12-18/h5-16,22-23,27-29H,4H2,1-3H3,(H,26,31)/b6-5+,9-7+,10-8+,17-15+,21-20+/t16-,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172868375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).