2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid

C18H21F3O6 — CID 70945890

About 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid

2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid (PubChem CID 70945890) has the molecular formula C18H21F3O6 and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
• PubChem CID: 70945890
• Molecular Formula: C18H21F3O6
• Molecular Weight: 390.35 g/mol
• Exact Mass: 390.13
• IUPAC Name: 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
• SMILES: O=C(O)C[C@@H]1[C@H](C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@H]1O
• InChI: InChI=1S/C18H21F3O6/c19-18(20,21)10-2-1-3-12(6-10)27-9-11(22)4-5-13-14(7-17(25)26)16(24)8-15(13)23/h1-6,11,13-16,22-24H,7-9H2,(H,25,26)/t11-,13+,14-,15-,16-/m1/s1
• InChIKey: JJZUPBVKGGDXKR-DPZJBDQQSA-N
• XLogP: 1.83
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.35
LogP ≤ 5	1.83
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 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid (CID 70945890) is 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid is O=C(O)C[C@@H]1[C@H](C=C[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@H]1O.

What is the InChIKey of 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid?

The InChIKey is JJZUPBVKGGDXKR-DPZJBDQQSA-N. The full InChI is InChI=1S/C18H21F3O6/c19-18(20,21)10-2-1-3-12(6-10)27-9-11(22)4-5-13-14(7-17(25)26)16(24)8-15(13)23/h1-6,11,13-16,22-24H,7-9H2,(H,25,26)/t11-,13+,14-,15-,16-/m1/s1.

What are the key properties of 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid?

2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid has a molecular weight of 390.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid is sourced from PubChem (CID 70945890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).