2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid

C28H35ClO5 — CID 11955275

About 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid

2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid (PubChem CID 11955275) has the molecular formula C28H35ClO5 and a molecular weight of 487.04 g/mol. Its IUPAC name is 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid
• PubChem CID: 11955275
• Molecular Formula: C28H35ClO5
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.22
• IUPAC Name: 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid
• SMILES: CCCC1([C@H](O)c2cccc([C@@H]3[C@@H](Cc4cccc(OCC(=O)O)c4)[C@H](Cl)C[C@H]3O)c2)CCC1
• InChI: InChI=1S/C28H35ClO5/c1-2-10-28(11-5-12-28)27(33)20-8-4-7-19(15-20)26-22(23(29)16-24(26)30)14-18-6-3-9-21(13-18)34-17-25(31)32/h3-4,6-9,13,15,22-24,26-27,30,33H,2,5,10-12,14,16-17H2,1H3,(H,31,32)/t22-,23+,24+,26+,27+/m0/s1
• InChIKey: LFURQAOXCGLIRL-KZDJQDIGSA-N
• XLogP: 5.47
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid (CID 11955275) is 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid is CCCC1([C@H](O)c2cccc([C@@H]3[C@@H](Cc4cccc(OCC(=O)O)c4)[C@H](Cl)C[C@H]3O)c2)CCC1.

What is the InChIKey of 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid?

The InChIKey is LFURQAOXCGLIRL-KZDJQDIGSA-N. The full InChI is InChI=1S/C28H35ClO5/c1-2-10-28(11-5-12-28)27(33)20-8-4-7-19(15-20)26-22(23(29)16-24(26)30)14-18-6-3-9-21(13-18)34-17-25(31)32/h3-4,6-9,13,15,22-24,26-27,30,33H,2,5,10-12,14,16-17H2,1H3,(H,31,32)/t22-,23+,24+,26+,27+/m0/s1.

What are the key properties of 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid?

2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid has a molecular weight of 487.04 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[(S)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11955275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).