4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

C25H28O6 — CID 59075749

About 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 59075749) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
• PubChem CID: 59075749
• Molecular Formula: C25H28O6
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.19
• IUPAC Name: 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
• SMILES: Cc1cc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)ccc1O
• InChI: InChI=1S/C25H28O6/c1-15-12-17(5-11-22(15)27)13-19(26)8-10-21-20(23(28)14-24(21)29)9-4-16-2-6-18(7-3-16)25(30)31/h2-3,5-8,10-12,19-21,24,26-27,29H,4,9,13-14H2,1H3,(H,30,31)/b10-8+/t19-,20-,21-,24-/m1/s1
• InChIKey: INKOFDWBWYOEDX-GCUWJRSQSA-N
• XLogP: 3.06
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 59075749) is 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is Cc1cc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)ccc1O.

What is the InChIKey of 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?

The InChIKey is INKOFDWBWYOEDX-GCUWJRSQSA-N. The full InChI is InChI=1S/C25H28O6/c1-15-12-17(5-11-22(15)27)13-19(26)8-10-21-20(23(28)14-24(21)29)9-4-16-2-6-18(7-3-16)25(30)31/h2-3,5-8,10-12,19-21,24,26-27,29H,4,9,13-14H2,1H3,(H,30,31)/b10-8+/t19-,20-,21-,24-/m1/s1.

What are the key properties of 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?

4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 424.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 59075749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).