(5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid

C23H36F3IO5 — CID 70591323

About (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid

(5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid (PubChem CID 70591323) has the molecular formula C23H36F3IO5 and a molecular weight of 576.43 g/mol. Its IUPAC name is (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid
• PubChem CID: 70591323
• Molecular Formula: C23H36F3IO5
• Molecular Weight: 576.43 g/mol
• Exact Mass: 576.16
• IUPAC Name: (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid
• SMILES: CCCC[C@H]([C@H](O)/C=C/[C@H]1[C@H](CO)C[C@@H]2O[C@@H]([C@H](I)CCC(C)C(=O)O)C[C@H]12)C(F)(F)F
• InChI: InChI=1S/C23H36F3IO5/c1-3-4-5-17(23(24,25)26)19(29)9-7-15-14(12-28)10-20-16(15)11-21(32-20)18(27)8-6-13(2)22(30)31/h7,9,13-21,28-29H,3-6,8,10-12H2,1-2H3,(H,30,31)/b9-7+/t13?,14-,15-,16+,17+,18+,19+,20-,21+/m0/s1
• InChIKey: MQANNJJMFVTTRV-CVFQZZEDSA-N
• XLogP: 4.98
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.43
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid?

The IUPAC name of (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid (CID 70591323) is (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid.

What is the SMILES notation for (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid?

The canonical SMILES for (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid is CCCC[C@H]([C@H](O)/C=C/[C@H]1[C@H](CO)C[C@@H]2O[C@@H]([C@H](I)CCC(C)C(=O)O)C[C@H]12)C(F)(F)F.

What is the InChIKey of (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid?

The InChIKey is MQANNJJMFVTTRV-CVFQZZEDSA-N. The full InChI is InChI=1S/C23H36F3IO5/c1-3-4-5-17(23(24,25)26)19(29)9-7-15-14(12-28)10-20-16(15)11-21(32-20)18(27)8-6-13(2)22(30)31/h7,9,13-21,28-29H,3-6,8,10-12H2,1-2H3,(H,30,31)/b9-7+/t13?,14-,15-,16+,17+,18+,19+,20-,21+/m0/s1.

What are the key properties of (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid?

(5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid has a molecular weight of 576.43 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(2R,3aR,4S,5R,6aS)-5-(hydroxymethyl)-4-[(E,3R,4R)-3-hydroxy-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodo-2-methylpentanoic acid is sourced from PubChem (CID 70591323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).