(2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

C24H25F3O5 — CID 122542883

About (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 122542883) has the molecular formula C24H25F3O5 and a molecular weight of 450.45 g/mol. Its IUPAC name is (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
• PubChem CID: 122542883
• Molecular Formula: C24H25F3O5
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.17
• IUPAC Name: (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
• SMILES: COc1ccc(C(F)(F)F)cc1/C=C/C1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
• InChI: InChI=1S/C24H25F3O5/c1-15(11-21(29)30)9-10-23(31)17(13-19(28)14-22(23,2)3)6-5-16-12-18(24(25,26)27)7-8-20(16)32-4/h5-13,31H,14H2,1-4H3,(H,29,30)/b6-5+,10-9+,15-11-/t23-/m1/s1
• InChIKey: ADCSWIOQYJCLQT-MUIKNWCZSA-N
• XLogP: 4.97
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?

The IUPAC name of (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 122542883) is (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

What is the SMILES notation for (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?

The canonical SMILES for (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is COc1ccc(C(F)(F)F)cc1/C=C/C1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O.

What is the InChIKey of (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?

The InChIKey is ADCSWIOQYJCLQT-MUIKNWCZSA-N. The full InChI is InChI=1S/C24H25F3O5/c1-15(11-21(29)30)9-10-23(31)17(13-19(28)14-22(23,2)3)6-5-16-12-18(24(25,26)27)7-8-20(16)32-4/h5-13,31H,14H2,1-4H3,(H,29,30)/b6-5+,10-9+,15-11-/t23-/m1/s1.

What are the key properties of (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?

(2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 450.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-5-[(1S)-1-hydroxy-2-[(E)-2-[2-methoxy-5-(trifluoromethyl)phenyl]ethenyl]-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 122542883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).