propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

C30H41F3O9 — CID 90107612

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 90107612) has the molecular formula C30H41F3O9 and a molecular weight of 602.64 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 90107612
• Molecular Formula: C30H41F3O9
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.27
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2cccc(C(F)(F)F)c2)OC(=O)C(CO)CO)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C30H41F3O9/c1-19(2)41-28(38)11-6-4-3-5-10-24-25(27(37)15-26(24)36)13-12-23(42-29(39)20(16-34)17-35)18-40-22-9-7-8-21(14-22)30(31,32)33/h3,5,7-9,12-14,19-20,23-27,34-37H,4,6,10-11,15-18H2,1-2H3/b5-3-,13-12+/t23-,24-,25-,26+,27-/m1/s1
• InChIKey: SDVZDFSNPDIRHG-NHILRPKVSA-N
• XLogP: 3.58
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate (CID 90107612) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](COc2cccc(C(F)(F)F)c2)OC(=O)C(CO)CO)[C@H](O)C[C@@H]1O.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is SDVZDFSNPDIRHG-NHILRPKVSA-N. The full InChI is InChI=1S/C30H41F3O9/c1-19(2)41-28(38)11-6-4-3-5-10-24-25(27(37)15-26(24)36)13-12-23(42-29(39)20(16-34)17-35)18-40-22-9-7-8-21(14-22)30(31,32)33/h3,5,7-9,12-14,19-20,23-27,34-37H,4,6,10-11,15-18H2,1-2H3/b5-3-,13-12+/t23-,24-,25-,26+,27-/m1/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 602.64 g/mol, XLogP of 3.58, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 90107612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).