(2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid

C23H37F3O4 — CID 54213360

IUPAC(2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC[C@](C)(CCC[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](O)C(=O)O)C(F)(F)F
InChIInChI=1S/C23H37F3O4/c1-4-5-13-22(3,23(24,25)26)14-9-11-17-16(2)15-20(28)18(17)10-7-6-8-12-19(27)21(29)30/h6-7,16-19,27H,4-5,8-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,22-/m1/s1
InChIKeyPXLRNWIBLZOOLL-ZPXGPAEQSA-N
MW434.54 g/mol
LogP5.93
Rot. Bonds13

About (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid

(2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 54213360) has the molecular formula C23H37F3O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID54213360
Molecular FormulaC23H37F3O4
Molecular Weight434.54 g/mol
Exact Mass434.26
IUPAC Name(2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCC[C@](C)(CCC[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](O)C(=O)O)C(F)(F)F
InChIInChI=1S/C23H37F3O4/c1-4-5-13-22(3,23(24,25)26)14-9-11-17-16(2)15-20(28)18(17)10-7-6-8-12-19(27)21(29)30/h6-7,16-19,27H,4-5,8-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,22-/m1/s1
InChIKeyPXLRNWIBLZOOLL-ZPXGPAEQSA-N
XLogP5.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 54213360) is (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCC[C@](C)(CCC[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](O)C(=O)O)C(F)(F)F.
What is the InChIKey of (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is PXLRNWIBLZOOLL-ZPXGPAEQSA-N. The full InChI is InChI=1S/C23H37F3O4/c1-4-5-13-22(3,23(24,25)26)14-9-11-17-16(2)15-20(28)18(17)10-7-6-8-12-19(27)21(29)30/h6-7,16-19,27H,4-5,8-15H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,22-/m1/s1.
What are the key properties of (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid?
(2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-7-[(1R,2S,3R)-3-methyl-2-[(4R)-4-methyl-4-(trifluoromethyl)octyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54213360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).