(3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione

C26H33NO4 — CID 54691341

IUPAC(3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione
SMILESCC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(O)=C1\C(=O)NC(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22?/m1/s1
InChIKeyOHRSQSHXRITGEV-WNHHMECXSA-N
MW423.55 g/mol
LogP4.95
Rot. Bonds9

About (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione

(3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione (PubChem CID 54691341) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione
PubChem CID54691341
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione
SMILESCC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(O)=C1\C(=O)NC(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22?/m1/s1
InChIKeyOHRSQSHXRITGEV-WNHHMECXSA-N
XLogP4.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione?
The IUPAC name of (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione (CID 54691341) is (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione is CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(O)=C1\C(=O)NC(Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione?
The InChIKey is OHRSQSHXRITGEV-WNHHMECXSA-N. The full InChI is InChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22?/m1/s1.
What are the key properties of (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione?
(3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione has a molecular weight of 423.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 54691341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).