(3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione

C29H47NO3Sn — CID 122411848

IUPAC(3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione
SMILESCCCC[Sn](/C=C/C=C/C=C/C=C/C(O)=C1/C(=O)[C@H](C(C)C)N(C)C1=O)(CCCC)CCCC
InChIInChI=1S/C17H20NO3.3C4H9.Sn/c1-5-6-7-8-9-10-11-13(19)14-16(20)15(12(2)3)18(4)17(14)21;3*1-3-4-2;/h1,5-12,15,19H,2-4H3;3*1,3-4H2,2H3;/b5-1?,7-6+,9-8+,11-10+,14-13+;;;;/t15-;;;;/m0..../s1
InChIKeyJITAKBRFGIEDDU-NDEUEUOBSA-N
MW576.41 g/mol
LogP7.48
Rot. Bonds15

About (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione

(3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione (PubChem CID 122411848) has the molecular formula C29H47NO3Sn and a molecular weight of 576.41 g/mol. Its IUPAC name is (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione
PubChem CID122411848
Molecular FormulaC29H47NO3Sn
Molecular Weight576.41 g/mol
Exact Mass577.26
IUPAC Name(3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione
SMILESCCCC[Sn](/C=C/C=C/C=C/C=C/C(O)=C1/C(=O)[C@H](C(C)C)N(C)C1=O)(CCCC)CCCC
InChIInChI=1S/C17H20NO3.3C4H9.Sn/c1-5-6-7-8-9-10-11-13(19)14-16(20)15(12(2)3)18(4)17(14)21;3*1-3-4-2;/h1,5-12,15,19H,2-4H3;3*1,3-4H2,2H3;/b5-1?,7-6+,9-8+,11-10+,14-13+;;;;/t15-;;;;/m0..../s1
InChIKeyJITAKBRFGIEDDU-NDEUEUOBSA-N
XLogP7.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.41
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione?
The IUPAC name of (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione (CID 122411848) is (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione.
What is the SMILES notation for (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione?
The canonical SMILES for (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione is CCCC[Sn](/C=C/C=C/C=C/C=C/C(O)=C1/C(=O)[C@H](C(C)C)N(C)C1=O)(CCCC)CCCC.
What is the InChIKey of (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione?
The InChIKey is JITAKBRFGIEDDU-NDEUEUOBSA-N. The full InChI is InChI=1S/C17H20NO3.3C4H9.Sn/c1-5-6-7-8-9-10-11-13(19)14-16(20)15(12(2)3)18(4)17(14)21;3*1-3-4-2;/h1,5-12,15,19H,2-4H3;3*1,3-4H2,2H3;/b5-1?,7-6+,9-8+,11-10+,14-13+;;;;/t15-;;;;/m0..../s1.
What are the key properties of (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione?
(3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione has a molecular weight of 576.41 g/mol, XLogP of 7.48, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S)-3-[(2E,4E,6E,8E)-1-hydroxy-9-tributylstannylnona-2,4,6,8-tetraenylidene]-1-methyl-5-propan-2-ylpyrrolidine-2,4-dione is sourced from PubChem (CID 122411848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).